7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole

C44H27NS — CID 170044059

About 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole

7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole (PubChem CID 170044059) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole
• PubChem CID: 170044059
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole
• SMILES: c1cc(-c2cccc(-n3c4ccccc4c4c5ccccc5ccc43)c2)cc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1
• InChI: InChI=1S/C44H27NS/c1-2-16-35-28(9-1)21-23-40-44(35)37-17-3-4-19-39(37)45(40)34-15-6-14-32(26-34)30-12-5-13-31(25-30)33-22-24-41-38(27-33)36-18-7-10-29-11-8-20-42(46-41)43(29)36/h1-27H
• InChIKey: DEDNUSQZFKGWBC-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole?

The IUPAC name of 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole (CID 170044059) is 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole.

What is the SMILES notation for 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole?

The canonical SMILES for 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole is c1cc(-c2cccc(-n3c4ccccc4c4c5ccccc5ccc43)c2)cc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)c1.

What is the InChIKey of 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole?

The InChIKey is DEDNUSQZFKGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-16-35-28(9-1)21-23-40-44(35)37-17-3-4-19-39(37)45(40)34-15-6-14-32(26-34)30-12-5-13-31(25-30)33-22-24-41-38(27-33)36-18-7-10-29-11-8-20-42(46-41)43(29)36/h1-27H.

What are the key properties of 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole?

7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole has a molecular weight of 601.77 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[c]carbazole is sourced from PubChem (CID 170044059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).