N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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

C62H44N2S — CID 121275537

IUPACN-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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
SMILESC1=CC2=C(CCc3ccccc32)[C@H](N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5sc43)cc2)C1
InChIInChI=1S/C62H44N2S/c1-3-17-46(18-4-1)63(49-33-28-41-14-7-8-16-44(41)38-49)50-34-37-57-60(40-50)65-62-56-36-30-45(39-58(56)53-22-11-12-23-55(53)61(57)62)42-26-31-48(32-27-42)64(47-19-5-2-6-20-47)59-25-13-24-52-51-21-10-9-15-43(51)29-35-54(52)59/h1-24,26-28,30-34,36-40,59H,25,29,35H2/t59-/m1/s1
InChIKeyBKQIJNAAYFYTBK-OBEXFZABSA-N
MW849.12 g/mol
LogP17.52
Rot. Bonds7

About N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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

N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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 (PubChem CID 121275537) has the molecular formula C62H44N2S and a molecular weight of 849.12 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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
PubChem CID121275537
Molecular FormulaC62H44N2S
Molecular Weight849.12 g/mol
Exact Mass848.32
IUPAC NameN-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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
SMILESC1=CC2=C(CCc3ccccc32)[C@H](N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5sc43)cc2)C1
InChIInChI=1S/C62H44N2S/c1-3-17-46(18-4-1)63(49-33-28-41-14-7-8-16-44(41)38-49)50-34-37-57-60(40-50)65-62-56-36-30-45(39-58(56)53-22-11-12-23-55(53)61(57)62)42-26-31-48(32-27-42)64(47-19-5-2-6-20-47)59-25-13-24-52-51-21-10-9-15-43(51)29-35-54(52)59/h1-24,26-28,30-34,36-40,59H,25,29,35H2/t59-/m1/s1
InChIKeyBKQIJNAAYFYTBK-OBEXFZABSA-N
XLogP17.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-21-thiapentacyclo[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 121259996
N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-21-thiapentacyclo[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]aniline
CID 121260223
4-N-naphthalen-2-yl-1-N,1-N-diphenyl-4-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,4-diamine
CID 163681743
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-21-thiapentacyclo[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 121260212
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[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 121259965
N-naphthalen-2-yl-16-phenyl-N-(4-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433154
N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 164721626
N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[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 121260127
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
CID 163520815
5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[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 121259945

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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?
The IUPAC name of N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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 121275537) is N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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.
What is the SMILES notation for N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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?
The canonical SMILES for N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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 is C1=CC2=C(CCc3ccccc32)[C@H](N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5sc43)cc2)C1.
What is the InChIKey of N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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?
The InChIKey is BKQIJNAAYFYTBK-OBEXFZABSA-N. The full InChI is InChI=1S/C62H44N2S/c1-3-17-46(18-4-1)63(49-33-28-41-14-7-8-16-44(41)38-49)50-34-37-57-60(40-50)65-62-56-36-30-45(39-58(56)53-22-11-12-23-55(53)61(57)62)42-26-31-48(32-27-42)64(47-19-5-2-6-20-47)59-25-13-24-52-51-21-10-9-15-43(51)29-35-54(52)59/h1-24,26-28,30-34,36-40,59H,25,29,35H2/t59-/m1/s1.
What are the key properties of N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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?
N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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 has a molecular weight of 849.12 g/mol, XLogP of 17.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-phenyl-5-[4-(N-[(1R)-1,2,9,10-tetrahydrophenanthren-1-yl]anilino)phenyl]-21-thiapentacyclo[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 is sourced from PubChem (CID 121275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).