8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine

C76H48N4OS — CID 153097006

About 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine

8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine (PubChem CID 153097006) has the molecular formula C76H48N4OS and a molecular weight of 1065.31 g/mol. Its IUPAC name is 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine.

Molecular Properties

• Compound Name: 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine
• PubChem CID: 153097006
• Molecular Formula: C76H48N4OS
• Molecular Weight: 1065.31 g/mol
• Exact Mass: 1064.35
• IUPAC Name: 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine
• SMILES: c1ccc(N(c2cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c3oc4ccc(-c5cccc6sc7c8ccccc8ccc7c56)cc4c3c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C76H48N4OS/c1-5-21-51(22-6-1)77(55-38-41-62-60-30-15-17-33-67(60)79(69(62)46-55)53-25-9-3-10-26-53)57-45-66-65-44-50(58-32-19-35-73-74(58)64-40-36-49-20-13-14-29-59(49)76(64)82-73)37-43-72(65)81-75(66)71(48-57)78(52-23-7-2-8-24-52)56-39-42-63-61-31-16-18-34-68(61)80(70(63)47-56)54-27-11-4-12-28-54/h1-48H
• InChIKey: VQHWIZSVBDHOFA-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 29.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.31
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine?

The IUPAC name of 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine (CID 153097006) is 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine.

What is the SMILES notation for 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine?

The canonical SMILES for 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine is c1ccc(N(c2cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c3oc4ccc(-c5cccc6sc7c8ccccc8ccc7c56)cc4c3c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.

What is the InChIKey of 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine?

The InChIKey is VQHWIZSVBDHOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N4OS/c1-5-21-51(22-6-1)77(55-38-41-62-60-30-15-17-33-67(60)79(69(62)46-55)53-25-9-3-10-26-53)57-45-66-65-44-50(58-32-19-35-73-74(58)64-40-36-49-20-13-14-29-59(49)76(64)82-73)37-43-72(65)81-75(66)71(48-57)78(52-23-7-2-8-24-52)56-39-42-63-61-31-16-18-34-68(61)80(70(63)47-56)54-27-11-4-12-28-54/h1-48H.

What are the key properties of 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine?

8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine has a molecular weight of 1065.31 g/mol, XLogP of 21.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-naphtho[1,2-b][1]benzothiol-7-yl-2-N,4-N-diphenyl-2-N,4-N-bis(9-phenylcarbazol-2-yl)dibenzofuran-2,4-diamine is sourced from PubChem (CID 153097006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).