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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C54H42N4S2 |
| Molecular Weight | 811.09 g/mol |
| Exact Mass | 810.29 |
| IUPAC Name | 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 |
| SMILES | Cc1ccc(N(c2ccc(C)cc2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2n4-c2ccccc2)cc1 |
| InChI | 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 |
| InChIKey | WBSLNTOAURMYHR-UHFFFAOYSA-N |
| XLogP | 16.18 |
| TPSA | 16.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 811.09 |
| LogP ≤ 5 | 16.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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).
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Sources
- PubChem CID 118135743 — identifiers, structure, computed properties (public domain)
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