5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine

C102H65N7S — CID 118011351

About 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine

5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 118011351) has the molecular formula C102H65N7S and a molecular weight of 1420.76 g/mol. Its IUPAC name is 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• PubChem CID: 118011351
• Molecular Formula: C102H65N7S
• Molecular Weight: 1420.76 g/mol
• Exact Mass: 1419.50
• IUPAC Name: 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• SMILES: c1ccc(-n2c3ccccc3c3cc(N(c4cc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cc(N(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C102H65N7S/c1-6-26-68(27-7-1)105-90-41-21-16-36-79(90)85-62-73(47-53-94(85)105)103(74-48-54-95-86(63-74)80-37-17-22-42-91(80)106(95)69-28-8-2-9-29-69)77-58-67(66-46-52-98-89(60-66)101-99(109(98)72-34-14-5-15-35-72)57-51-84-83-40-20-25-45-100(83)110-102(84)101)59-78(61-77)104(75-49-55-96-87(64-75)81-38-18-23-43-92(81)107(96)70-30-10-3-11-31-70)76-50-56-97-88(65-76)82-39-19-24-44-93(82)108(97)71-32-12-4-13-33-71/h1-65H
• InChIKey: DUFDOAVWGKYHFM-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 31.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.76
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The IUPAC name of 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine (CID 118011351) is 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The canonical SMILES for 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine is c1ccc(-n2c3ccccc3c3cc(N(c4cc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cc(N(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.

What is the InChIKey of 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The InChIKey is DUFDOAVWGKYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H65N7S/c1-6-26-68(27-7-1)105-90-41-21-16-36-79(90)85-62-73(47-53-94(85)105)103(74-48-54-95-86(63-74)80-37-17-22-42-91(80)106(95)69-28-8-2-9-29-69)77-58-67(66-46-52-98-89(60-66)101-99(109(98)72-34-14-5-15-35-72)57-51-84-83-40-20-25-45-100(83)110-102(84)101)59-78(61-77)104(75-49-55-96-87(64-75)81-38-18-23-43-92(81)107(96)70-30-10-3-11-31-70)76-50-56-97-88(65-76)82-39-19-24-44-93(82)108(97)71-32-12-4-13-33-71/h1-65H.

What are the key properties of 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 1420.76 g/mol, XLogP of 28.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 118011351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).