3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine

C102H67N7S — CID 118485799

About 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine

3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 118485799) has the molecular formula C102H67N7S and a molecular weight of 1422.77 g/mol. Its IUPAC name is 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• PubChem CID: 118485799
• Molecular Formula: C102H67N7S
• Molecular Weight: 1422.77 g/mol
• Exact Mass: 1421.52
• IUPAC Name: 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• SMILES: C1=CC2C(C=C1N(c1cc(-c3ccc4c(c3)c3c5sc6ccccc6c5ccc3n4-c3ccccc3)cc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c1)c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C102H67N7S/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/h1-65,85,94H
• InChIKey: DVBRJKAQSVIKLZ-UHFFFAOYSA-N
• XLogP: 27.48
• TPSA: 29.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.77
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine (CID 118485799) is 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine is C1=CC2C(C=C1N(c1cc(-c3ccc4c(c3)c3c5sc6ccccc6c5ccc3n4-c3ccccc3)cc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c1)c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1ccccc1N2c1ccccc1.

What is the InChIKey of 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The InChIKey is DVBRJKAQSVIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H67N7S/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/h1-65,85,94H.

What are the key properties of 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 1422.77 g/mol, XLogP of 27.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 118485799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).