4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine

C44H31N3S2 — CID 23591120

About 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine

4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine (PubChem CID 23591120) has the molecular formula C44H31N3S2 and a molecular weight of 665.89 g/mol. Its IUPAC name is 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine.

Molecular Properties

• Compound Name: 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine
• PubChem CID: 23591120
• Molecular Formula: C44H31N3S2
• Molecular Weight: 665.89 g/mol
• Exact Mass: 665.20
• IUPAC Name: 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine
• SMILES: c1ccc(-c2c(N(c3ccccc3)c3ccccc3)sc3[nH]c4sc(N(c5ccccc5)c5ccccc5)c(-c5ccccc5)c4c23)cc1
• InChI: InChI=1S/C44H31N3S2/c1-7-19-31(20-8-1)37-39-40-38(32-21-9-2-10-22-32)44(47(35-27-15-5-16-28-35)36-29-17-6-18-30-36)49-42(40)45-41(39)48-43(37)46(33-23-11-3-12-24-33)34-25-13-4-14-26-34/h1-30,45H
• InChIKey: QCJUWPSVBJEUIQ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 22.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.89
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine?

The IUPAC name of 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine (CID 23591120) is 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine.

What is the SMILES notation for 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine?

The canonical SMILES for 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine is c1ccc(-c2c(N(c3ccccc3)c3ccccc3)sc3[nH]c4sc(N(c5ccccc5)c5ccccc5)c(-c5ccccc5)c4c23)cc1.

What is the InChIKey of 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine?

The InChIKey is QCJUWPSVBJEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S2/c1-7-19-31(20-8-1)37-39-40-38(32-21-9-2-10-22-32)44(47(35-27-15-5-16-28-35)36-29-17-6-18-30-36)49-42(40)45-41(39)48-43(37)46(33-23-11-3-12-24-33)34-25-13-4-14-26-34/h1-30,45H.

What are the key properties of 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine?

4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine has a molecular weight of 665.89 g/mol, XLogP of 13.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N,10-N,10-N,3,11-hexakis-phenyl-5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-4,10-diamine is sourced from PubChem (CID 23591120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).