4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one

C44H28N2OS2 — CID 10908509

About 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one

4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 10908509) has the molecular formula C44H28N2OS2 and a molecular weight of 664.86 g/mol. Its IUPAC name is 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 10908509
• Molecular Formula: C44H28N2OS2
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.16
• IUPAC Name: 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one
• SMILES: O=C1C=CC(=C2C3=N/C(=C(/c4ccccc4)c4ccc(s4)/C(c4ccccc4)=c4/cc/c([nH]4)=C(\c4ccccc4)c4ccc2s4)C=C3)C=C1
• InChI: InChI=1S/C44H28N2OS2/c47-32-18-16-31(17-19-32)44-36-23-22-35(46-36)43(30-14-8-3-9-15-30)38-25-24-37(48-38)41(28-10-4-1-5-11-28)33-20-21-34(45-33)42(29-12-6-2-7-13-29)39-26-27-40(44)49-39/h1-27,45H/b41-33-,42-34-,43-35-
• InChIKey: ZPQRCPHMNAMFDT-SHZCBEIMSA-N
• XLogP: 8.86
• TPSA: 45.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one (CID 10908509) is 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=C2C3=N/C(=C(/c4ccccc4)c4ccc(s4)/C(c4ccccc4)=c4/cc/c([nH]4)=C(\c4ccccc4)c4ccc2s4)C=C3)C=C1.

What is the InChIKey of 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is ZPQRCPHMNAMFDT-SHZCBEIMSA-N. The full InChI is InChI=1S/C44H28N2OS2/c47-32-18-16-31(17-19-32)44-36-23-22-35(46-36)43(30-14-8-3-9-15-30)38-25-24-37(48-38)41(28-10-4-1-5-11-28)33-20-21-34(45-33)42(29-12-6-2-7-13-29)39-26-27-40(44)49-39/h1-27,45H/b41-33-,42-34-,43-35-.

What are the key properties of 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one?

4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 664.86 g/mol, XLogP of 8.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).