9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

C61H48N2S2 — CID 167067558

About 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine

9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (PubChem CID 167067558) has the molecular formula C61H48N2S2 and a molecular weight of 873.20 g/mol. Its IUPAC name is 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
• PubChem CID: 167067558
• Molecular Formula: C61H48N2S2
• Molecular Weight: 873.20 g/mol
• Exact Mass: 872.33
• IUPAC Name: 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
• SMILES: CC(C)c1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5)c5cccc6c7c(sc56)C=CC=CC7)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C61H48N2S2/c1-37(2)47-36-53(63(40-20-10-6-11-21-40)51-27-17-25-45-42-23-14-15-29-55(42)65-60(45)51)48-35-49-56-38(32-33-61(49,3)4)34-52(46-31-30-43(47)57(48)58(46)56)62(39-18-8-5-9-19-39)50-26-16-24-44-41-22-12-7-13-28-54(41)64-59(44)50/h5-21,23-31,34-37H,22,32-33H2,1-4H3
• InChIKey: OIETVAJEOBVJDX-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.20
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The IUPAC name of 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine (CID 167067558) is 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine.

What is the SMILES notation for 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The canonical SMILES for 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is CC(C)c1cc(N(c2ccccc2)c2cccc3c2sc2ccccc23)c2cc3c4c(cc(N(c5ccccc5)c5cccc6c7c(sc56)C=CC=CC7)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

The InChIKey is OIETVAJEOBVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2S2/c1-37(2)47-36-53(63(40-20-10-6-11-21-40)51-27-17-25-45-42-23-14-15-29-55(42)65-60(45)51)48-35-49-56-38(32-33-61(49,3)4)34-52(46-31-30-43(47)57(48)58(46)56)62(39-18-8-5-9-19-39)50-26-16-24-44-41-22-12-7-13-28-54(41)64-59(44)50/h5-21,23-31,34-37H,22,32-33H2,1-4H3.

What are the key properties of 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine?

9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine has a molecular weight of 873.20 g/mol, XLogP of 18.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine is sourced from PubChem (CID 167067558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).