5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C175H95N7O11S2 — CID 165002644

IUPAC5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESC=c1c2cc(-c3cc(-c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)c4ccc5cccc6ccc3c4c65)ccc2n2c3ccccc3c(=O)c3cccc1c32.O=C(c1ccccc1)c1cc(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(C(=O)c2ccccc2)cc1-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.O=c1c2ccccc2n2c3ccc(-c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc5c(c4)c(=S)c4cccc6c(=S)c7ccccc7n5c64)cc3c(=O)c3cccc1c32
InChIInChI=1S/C60H32N2O6.C58H33N3O2S2.C57H30N2O3/c63-55(33-13-3-1-4-14-33)45-31-44(36-26-28-52-48(30-36)60(68)42-22-12-20-40-54(42)62(52)50-24-10-8-18-38(50)58(40)66)46(56(64)34-15-5-2-6-16-34)32-43(45)35-25-27-51-47(29-35)59(67)41-21-11-19-39-53(41)61(51)49-23-9-7-17-37(49)57(39)65;62-55-40-17-7-9-23-49(40)60-51-29-26-35(31-47(51)56(63)43-20-11-19-42(55)53(43)60)46-33-38(59(36-13-3-1-4-14-36)37-15-5-2-6-16-37)27-28-39(46)34-25-30-52-48(32-34)58(65)45-22-12-21-44-54(45)61(52)50-24-10-8-18-41(50)57(44)64;1-30-35-13-7-14-40-53(35)58(47-17-4-2-11-38(47)55(40)60)49-25-21-33(27-43(30)49)44-29-45(37-24-20-32-10-6-9-31-19-23-36(44)52(37)51(31)32)34-22-26-50-46(28-34)57(62)42-16-8-15-41-54(42)59(50)48-18-5-3-12-39(48)56(41)61/h1-32H;1-33H;2-29H,1H2
InChIKeyIMDSYQZSPVEFDR-UHFFFAOYSA-N
MW2535.86 g/mol
LogP38.18
Rot. Bonds13

About 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 165002644) has the molecular formula C175H95N7O11S2 and a molecular weight of 2535.86 g/mol. Its IUPAC name is 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
PubChem CID165002644
Molecular FormulaC175H95N7O11S2
Molecular Weight2535.86 g/mol
Exact Mass2533.65
IUPAC Name5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESC=c1c2cc(-c3cc(-c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)c4ccc5cccc6ccc3c4c65)ccc2n2c3ccccc3c(=O)c3cccc1c32.O=C(c1ccccc1)c1cc(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(C(=O)c2ccccc2)cc1-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.O=c1c2ccccc2n2c3ccc(-c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc5c(c4)c(=S)c4cccc6c(=S)c7ccccc7n5c64)cc3c(=O)c3cccc1c32
InChIInChI=1S/C60H32N2O6.C58H33N3O2S2.C57H30N2O3/c63-55(33-13-3-1-4-14-33)45-31-44(36-26-28-52-48(30-36)60(68)42-22-12-20-40-54(42)62(52)50-24-10-8-18-38(50)58(40)66)46(56(64)34-15-5-2-6-16-34)32-43(45)35-25-27-51-47(29-35)59(67)41-21-11-19-39-53(41)61(51)49-23-9-7-17-37(49)57(39)65;62-55-40-17-7-9-23-49(40)60-51-29-26-35(31-47(51)56(63)43-20-11-19-42(55)53(43)60)46-33-38(59(36-13-3-1-4-14-36)37-15-5-2-6-16-37)27-28-39(46)34-25-30-52-48(32-34)58(65)45-22-12-21-44-54(45)61(52)50-24-10-8-18-41(50)57(44)64;1-30-35-13-7-14-40-53(35)58(47-17-4-2-11-38(47)55(40)60)49-25-21-33(27-43(30)49)44-29-45(37-24-20-32-10-6-9-31-19-23-36(44)52(37)51(31)32)34-22-26-50-46(28-34)57(62)42-16-8-15-41-54(42)59(50)48-18-5-3-12-39(48)56(41)61/h1-32H;1-33H;2-29H,1H2
InChIKeyIMDSYQZSPVEFDR-UHFFFAOYSA-N
XLogP38.18
TPSA217.47 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002535.86
LogP ≤ 538.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione with MolForge

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Related Compounds

5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707223
5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)naphthalen-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707244
4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
CID 167184316
(8-oxo-14-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl) (14-oxo-8-sulfanylidene-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl) carbonate
CID 164707190
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile
CID 164707262
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
N-(4-benzo[g]phenanthren-4-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 167183300
4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167183655
4-phenyl-N-[4-(7-phenylindolo[1,2-a]quinolin-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146508951

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The IUPAC name of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 165002644) is 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.
What is the SMILES notation for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The canonical SMILES for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is C=c1c2cc(-c3cc(-c4ccc5c(c4)c(=O)c4cccc6c(=O)c7ccccc7n5c64)c4ccc5cccc6ccc3c4c65)ccc2n2c3ccccc3c(=O)c3cccc1c32.O=C(c1ccccc1)c1cc(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(C(=O)c2ccccc2)cc1-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.O=c1c2ccccc2n2c3ccc(-c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc5c(c4)c(=S)c4cccc6c(=S)c7ccccc7n5c64)cc3c(=O)c3cccc1c32.
What is the InChIKey of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The InChIKey is IMDSYQZSPVEFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32N2O6.C58H33N3O2S2.C57H30N2O3/c63-55(33-13-3-1-4-14-33)45-31-44(36-26-28-52-48(30-36)60(68)42-22-12-20-40-54(42)62(52)50-24-10-8-18-38(50)58(40)66)46(56(64)34-15-5-2-6-16-34)32-43(45)35-25-27-51-47(29-35)59(67)41-21-11-19-39-53(41)61(51)49-23-9-7-17-37(49)57(39)65;62-55-40-17-7-9-23-49(40)60-51-29-26-35(31-47(51)56(63)43-20-11-19-42(55)53(43)60)46-33-38(59(36-13-3-1-4-14-36)37-15-5-2-6-16-37)27-28-39(46)34-25-30-52-48(32-34)58(65)45-22-12-21-44-54(45)61(52)50-24-10-8-18-41(50)57(44)64;1-30-35-13-7-14-40-53(35)58(47-17-4-2-11-38(47)55(40)60)49-25-21-33(27-43(30)49)44-29-45(37-24-20-32-10-6-9-31-19-23-36(44)52(37)51(31)32)34-22-26-50-46(28-34)57(62)42-16-8-15-41-54(42)59(50)48-18-5-3-12-39(48)56(41)61/h1-32H;1-33H;2-29H,1H2.
What are the key properties of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 2535.86 g/mol, XLogP of 38.18, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[2,5-dibenzoyl-4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-[3-(8-methylidene-14-oxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-yl)pyren-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 165002644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).