12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole

C38H20N4S — CID 126577919

About 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole

12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 126577919) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 126577919
• Molecular Formula: C38H20N4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.14
• IUPAC Name: 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc2nc3c(nc2c1)c1cccc2c4cc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)ccc4n3c21
• InChI: InChI=1S/C38H20N4S/c1-5-14-30-22(8-1)24-17-19-33-34(25-9-2-6-15-32(25)43-33)37(24)41(30)21-16-18-31-27(20-21)23-10-7-11-26-35-38(42(31)36(23)26)40-29-13-4-3-12-28(29)39-35/h1-20H
• InChIKey: IITLLLVHBGYDIN-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole (CID 126577919) is 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc2nc3c(nc2c1)c1cccc2c4cc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)ccc4n3c21.

What is the InChIKey of 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is IITLLLVHBGYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-5-14-30-22(8-1)24-17-19-33-34(25-9-2-6-15-32(25)43-33)37(24)41(30)21-16-18-31-27(20-21)23-10-7-11-26-35-38(42(31)36(23)26)40-29-13-4-3-12-28(29)39-35/h1-20H.

What are the key properties of 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole?

12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 564.67 g/mol, XLogP of 10.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 126577919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).