14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C39H28N2S — CID 67416472

About 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 67416472) has the molecular formula C39H28N2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 67416472
• Molecular Formula: C39H28N2S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.20
• IUPAC Name: 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2N2c3ccccc3Sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc1c32
• InChI: InChI=1S/C39H28N2S/c1-39(2)30-15-7-9-17-34(30)41-35-18-10-11-19-36(35)42-37-24-26(23-31(39)38(37)41)25-20-21-33-29(22-25)28-14-6-8-16-32(28)40(33)27-12-4-3-5-13-27/h3-24H,1-2H3
• InChIKey: GTUFSWMBDUFXIG-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 67416472) is 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccccc3Sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc1c32.

What is the InChIKey of 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is GTUFSWMBDUFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2S/c1-39(2)30-15-7-9-17-34(30)41-35-18-10-11-19-36(35)42-37-24-26(23-31(39)38(37)41)25-20-21-33-29(22-25)28-14-6-8-16-32(28)40(33)27-12-4-3-5-13-27/h3-24H,1-2H3.

What are the key properties of 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 556.73 g/mol, XLogP of 11.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-11-(9-phenylcarbazol-3-yl)-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 67416472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).