10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole

C60H42N4S — CID 66807529

About 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole

10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole (PubChem CID 66807529) has the molecular formula C60H42N4S and a molecular weight of 851.09 g/mol. Its IUPAC name is 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole.

Molecular Properties

• Compound Name: 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole
• PubChem CID: 66807529
• Molecular Formula: C60H42N4S
• Molecular Weight: 851.09 g/mol
• Exact Mass: 850.31
• IUPAC Name: 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole
• SMILES: C1=CC2C(C=C1c1ccc3c(c1)c1c(n3-c3ccccc3)C=CC(C3C=Cc4sc5ccccc5c4C3)C1)c1c(ccc3ccccc13)N2c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C60H42N4S/c1-3-14-38(15-4-1)59-46-20-9-11-21-51(46)61-60(62-59)64-54-30-26-41(36-50(54)58-44-18-8-7-13-37(44)23-31-55(58)64)39-24-28-52-47(33-39)48-34-40(25-29-53(48)63(52)43-16-5-2-6-17-43)42-27-32-57-49(35-42)45-19-10-12-22-56(45)65-57/h1-33,36,40,42,50,54H,34-35H2
• InChIKey: KNJYZPFHJRFPEH-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole?

The IUPAC name of 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole (CID 66807529) is 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole.

What is the SMILES notation for 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole?

The canonical SMILES for 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole is C1=CC2C(C=C1c1ccc3c(c1)c1c(n3-c3ccccc3)C=CC(C3C=Cc4sc5ccccc5c4C3)C1)c1c(ccc3ccccc13)N2c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole?

The InChIKey is KNJYZPFHJRFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4S/c1-3-14-38(15-4-1)59-46-20-9-11-21-51(46)61-60(62-59)64-54-30-26-41(36-50(54)58-44-18-8-7-13-37(44)23-31-55(58)64)39-24-28-52-47(33-39)48-34-40(25-29-53(48)63(52)43-16-5-2-6-17-43)42-27-32-57-49(35-42)45-19-10-12-22-56(45)65-57/h1-33,36,40,42,50,54H,34-35H2.

What are the key properties of 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole?

10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole has a molecular weight of 851.09 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole is sourced from PubChem (CID 66807529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).