6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

C54H42N4S2 — CID 118135743

IUPAC6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2n4-c2ccccc2)cc1
InChIInChI=1S/C54H42N4S2/c1-35-15-23-41(24-16-35)55(42-25-17-36(2)18-26-42)51-33-49-53(59-51)45-31-48-46(32-47(45)57(49)39-11-7-5-8-12-39)54-50(58(48)40-13-9-6-10-14-40)34-52(60-54)56(43-27-19-37(3)20-28-43)44-29-21-38(4)22-30-44/h5-34H,1-4H3
InChIKeyWBSLNTOAURMYHR-UHFFFAOYSA-N
MW811.09 g/mol
LogP16.18
Rot. Bonds8

About 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine

6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (PubChem CID 118135743) has the molecular formula C54H42N4S2 and a molecular weight of 811.09 g/mol. Its IUPAC name is 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.

Molecular Properties

Compound Name6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
PubChem CID118135743
Molecular FormulaC54H42N4S2
Molecular Weight811.09 g/mol
Exact Mass810.29
IUPAC Name6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2n4-c2ccccc2)cc1
InChIInChI=1S/C54H42N4S2/c1-35-15-23-41(24-16-35)55(42-25-17-36(2)18-26-42)51-33-49-53(59-51)45-31-48-46(32-47(45)57(49)39-11-7-5-8-12-39)54-50(58(48)40-13-9-6-10-14-40)34-52(60-54)56(43-27-19-37(3)20-28-43)44-29-21-38(4)22-30-44/h5-34H,1-4H3
InChIKeyWBSLNTOAURMYHR-UHFFFAOYSA-N
XLogP16.18
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.09
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine with MolForge

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Related Compounds

9,18-bis(3,5-dimethylphenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135762
2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)-5,11-diphenylindolo[3,2-b]carbazole-2,8-diamine
CID 58501357
9,18-bis(2,3,4,5,6-pentafluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135768
15-N-phenanthren-9-yl-6-N,6-N,9,18-tetraphenyl-15-N-pyridin-4-yl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135758
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
N-[4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 138467755
N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline
CID 144587937
4-[4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-[4-[3-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]-5-(4-methylphenyl)phenyl]phenyl]aniline
CID 146331747
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N,4-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 89213030
1-N-phenyl-1-N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]-4-N,4-N-bis[4-(N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 118402477
N,N-bis(4-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
CID 71038441
3-[5-(5,11-diphenylindolo[3,2-b]carbazol-3-yl)thiophen-2-yl]-5,11-diphenylindolo[3,2-b]carbazole
CID 177093517

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The IUPAC name of 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine (CID 118135743) is 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine.
What is the SMILES notation for 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The canonical SMILES for 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2n4-c2ccccc2)cc1.
What is the InChIKey of 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
The InChIKey is WBSLNTOAURMYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4S2/c1-35-15-23-41(24-16-35)55(42-25-17-36(2)18-26-42)51-33-49-53(59-51)45-31-48-46(32-47(45)57(49)39-11-7-5-8-12-39)54-50(58(48)40-13-9-6-10-14-40)34-52(60-54)56(43-27-19-37(3)20-28-43)44-29-21-38(4)22-30-44/h5-34H,1-4H3.
What are the key properties of 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine?
6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine has a molecular weight of 811.09 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,15-N,15-N-tetrakis(4-methylphenyl)-9,18-diphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine is sourced from PubChem (CID 118135743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).