21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C42H25N3S — CID 176627775

About 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627775) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627775
• Molecular Formula: C42H25N3S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.18
• IUPAC Name: 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5ccc(-n6c7ccccc7c7c8ccccc8ccc76)cc5)c4n-2c13
• InChI: InChI=1S/C42H25N3S/c1-2-11-29-26(10-1)20-25-36-39(29)30-12-3-5-15-33(30)43(36)27-21-23-28(24-22-27)44-34-16-6-4-13-31(34)40-32-14-9-19-38-41(32)45(42(40)44)35-17-7-8-18-37(35)46-38/h1-25H
• InChIKey: UXQOTGMQWUAEOZ-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 14.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627775) is 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5ccc(-n6c7ccccc7c7c8ccccc8ccc76)cc5)c4n-2c13.

What is the InChIKey of 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is UXQOTGMQWUAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-2-11-29-26(10-1)20-25-36-39(29)30-12-3-5-15-33(30)43(36)27-21-23-28(24-22-27)44-34-16-6-4-13-31(34)40-32-14-9-19-38-41(32)45(42(40)44)35-17-7-8-18-37(35)46-38/h1-25H.

What are the key properties of 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 603.75 g/mol, XLogP of 11.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-benzo[c]carbazol-7-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).