2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C46H26N4S — CID 129207904

About 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 129207904) has the molecular formula C46H26N4S and a molecular weight of 666.81 g/mol. Its IUPAC name is 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 129207904
• Molecular Formula: C46H26N4S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.19
• IUPAC Name: 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4c(c5c(-n6c7ccccc7c7ccccc76)cccc53)-c3cccc5cccc-4c35)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C46H26N4S/c1-2-13-28(14-3-1)42-45-43(31-19-6-9-26-38(31)51-45)48-46(47-42)50-37-25-12-24-36(49-34-22-7-4-17-29(34)30-18-5-8-23-35(30)49)41(37)40-32-20-10-15-27-16-11-21-33(39(27)32)44(40)50/h1-26H
• InChIKey: OVYZJKZCSJTNKB-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 129207904) is 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4c(c5c(-n6c7ccccc7c7ccccc76)cccc53)-c3cccc5cccc-4c35)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is OVYZJKZCSJTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S/c1-2-13-28(14-3-1)42-45-43(31-19-6-9-26-38(31)51-45)48-46(47-42)50-37-25-12-24-36(49-34-22-7-4-17-29(34)30-18-5-8-23-35(30)49)41(37)40-32-20-10-15-27-16-11-21-33(39(27)32)44(40)50/h1-26H.

What are the key properties of 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 666.81 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 129207904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).