5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C60H38N2O — CID 121260416

IUPAC5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccccc5)c5ccc6ccc7ccccc7c6c5)cc4c4ccccc4c32)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C60H38N2O/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-38H
InChIKeyANMYEOXYSMDWTF-UHFFFAOYSA-N
MW802.98 g/mol
LogP17.44
Rot. Bonds6

About 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 121260416) has the molecular formula C60H38N2O and a molecular weight of 802.98 g/mol. Its IUPAC name is 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID121260416
Molecular FormulaC60H38N2O
Molecular Weight802.98 g/mol
Exact Mass802.30
IUPAC Name5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESc1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccccc5)c5ccc6ccc7ccccc7c6c5)cc4c4ccccc4c32)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C60H38N2O/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-38H
InChIKeyANMYEOXYSMDWTF-UHFFFAOYSA-N
XLogP17.44
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Related Compounds

5-N,18-N-di(phenanthren-2-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260434
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260427
5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121260491
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260370
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158006523
N-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087562
N-chrysen-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170131049
7-N-naphtho[1,2-b][1]benzofuran-2-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 177116861
8-N,23-N-di(phenanthren-2-yl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361439
N,N-bis(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
CID 130465201
N-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087784

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 121260416) is 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is c1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccccc5)c5ccc6ccc7ccccc7c6c5)cc4c4ccccc4c32)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is ANMYEOXYSMDWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2O/c1-3-15-43(16-4-1)61(45-29-27-41-25-23-39-13-7-9-19-49(39)55(41)35-45)47-31-33-53-57(37-47)51-21-11-12-22-52(51)59-54-34-32-48(38-58(54)63-60(53)59)62(44-17-5-2-6-18-44)46-30-28-42-26-24-40-14-8-10-20-50(40)56(42)36-46/h1-38H.
What are the key properties of 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 802.98 g/mol, XLogP of 17.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 121260416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).