14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C44H29N3S — CID 170420827

About 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 170420827) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 170420827
• Molecular Formula: C44H29N3S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.21
• IUPAC Name: 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: Cn1c2cc(-c3ccc4c5c6c(ccc5n(C)c4c3)sc3ccccc36)ccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C44H29N3S/c1-45-36-20-21-42-44(32-13-7-9-15-41(32)48-42)43(36)31-19-17-27(23-38(31)45)26-16-18-30-33-24-34-29-12-6-8-14-35(29)47(28-10-4-3-5-11-28)40(34)25-39(33)46(2)37(30)22-26/h3-25H,1-2H3
• InChIKey: NLVMQXZEGNGQIE-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 14.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 170420827) is 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Cn1c2cc(-c3ccc4c5c6c(ccc5n(C)c4c3)sc3ccccc36)ccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is NLVMQXZEGNGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c1-45-36-20-21-42-44(32-13-7-9-15-41(32)48-42)43(36)31-19-17-27(23-38(31)45)26-16-18-30-33-24-34-29-12-6-8-14-35(29)47(28-10-4-3-5-11-28)40(34)25-39(33)46(2)37(30)22-26/h3-25H,1-2H3.

What are the key properties of 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 631.80 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 170420827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).