9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C50H28N4S2 — CID 118551410

About 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 118551410) has the molecular formula C50H28N4S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 118551410
• Molecular Formula: C50H28N4S2
• Molecular Weight: 748.94 g/mol
• Exact Mass: 748.18
• IUPAC Name: 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6c7sc8ccccc8c7c7ccccc7c65)nc5sc6ccccc6c45)ccc32)cc1
• InChI: InChI=1S/C50H28N4S2/c1-2-14-30(15-3-1)53-38-22-10-6-16-31(38)37-28-29(26-27-40(37)53)46-44-36-21-9-13-25-42(36)56-49(44)52-50(51-46)54-39-23-11-7-19-34(39)45-47(54)33-18-5-4-17-32(33)43-35-20-8-12-24-41(35)55-48(43)45/h1-28H
• InChIKey: AHQVSZYOSGXBCL-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 35.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.94
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 118551410) is 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6c7sc8ccccc8c7c7ccccc7c65)nc5sc6ccccc6c45)ccc32)cc1.

What is the InChIKey of 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is AHQVSZYOSGXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S2/c1-2-14-30(15-3-1)53-38-22-10-6-16-31(38)37-28-29(26-27-40(37)53)46-44-36-21-9-13-25-42(36)56-49(44)52-50(51-46)54-39-23-11-7-19-34(39)45-47(54)33-18-5-4-17-32(33)43-35-20-8-12-24-41(35)55-48(43)45/h1-28H.

What are the key properties of 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 748.94 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118551410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).