4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine

C64H42N4S — CID 153468472

IUPAC4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4cccc5ccccc45)c4ccc(N(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cccc6ccccc56)c5sccc45)ccc32)cc1
InChIInChI=1S/C64H42N4S/c1-3-21-45(22-4-1)65-58-29-13-11-27-51(58)54-41-47(33-35-61(54)65)67(56-31-15-19-43-17-7-9-25-49(43)56)60-37-38-63(64-53(60)39-40-69-64)68(57-32-16-20-44-18-8-10-26-50(44)57)48-34-36-62-55(42-48)52-28-12-14-30-59(52)66(62)46-23-5-2-6-24-46/h1-42H
InChIKeyKEEPJROSQPDBOD-UHFFFAOYSA-N
MW899.14 g/mol
LogP18.34
Rot. Bonds8

About 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine

4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine (PubChem CID 153468472) has the molecular formula C64H42N4S and a molecular weight of 899.14 g/mol. Its IUPAC name is 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine.

Molecular Properties

Compound Name4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine
PubChem CID153468472
Molecular FormulaC64H42N4S
Molecular Weight899.14 g/mol
Exact Mass898.31
IUPAC Name4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4cccc5ccccc45)c4ccc(N(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cccc6ccccc56)c5sccc45)ccc32)cc1
InChIInChI=1S/C64H42N4S/c1-3-21-45(22-4-1)65-58-29-13-11-27-51(58)54-41-47(33-35-61(54)65)67(56-31-15-19-43-17-7-9-25-49(43)56)60-37-38-63(64-53(60)39-40-69-64)68(57-32-16-20-44-18-8-10-26-50(44)57)48-34-36-62-55(42-48)52-28-12-14-30-59(52)66(62)46-23-5-2-6-24-46/h1-42H
InChIKeyKEEPJROSQPDBOD-UHFFFAOYSA-N
XLogP18.34
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.14
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine
CID 153468476
3-N,6-N-dinaphthalen-1-yl-3-N,6-N-bis(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole-3,6-diamine
CID 59132913
9-(4-carbazol-9-ylphenyl)-N-naphthalen-1-yl-N-(4-phenylphenyl)carbazol-3-amine
CID 158694626
N-naphthalen-1-yl-9-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
CID 58850657
N-(4-naphthalen-1-ylnaphthalen-1-yl)-N-naphtho[2,3-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 166997335
N-naphthalen-1-yl-9-phenyl-N-[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]naphthalen-1-yl]carbazol-3-amine
CID 59181391
N-naphthalen-1-yl-9-phenyl-6-(4-phenylphenyl)-N-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]carbazol-3-amine
CID 59132923
N-(9,10-diphenylphenanthren-2-yl)-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 169065449
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
9-(3-methylphenyl)-N-[9-(3-methylphenyl)carbazol-3-yl]-N-naphthalen-1-ylcarbazol-3-amine
CID 148860377
1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 157240940

Frequently Asked Questions

What is the IUPAC name of 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine?
The IUPAC name of 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine (CID 153468472) is 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine.
What is the SMILES notation for 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine?
The canonical SMILES for 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine is c1ccc(-n2c3ccccc3c3cc(N(c4cccc5ccccc45)c4ccc(N(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5cccc6ccccc56)c5sccc45)ccc32)cc1.
What is the InChIKey of 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine?
The InChIKey is KEEPJROSQPDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4S/c1-3-21-45(22-4-1)65-58-29-13-11-27-51(58)54-41-47(33-35-61(54)65)67(56-31-15-19-43-17-7-9-25-49(43)56)60-37-38-63(64-53(60)39-40-69-64)68(57-32-16-20-44-18-8-10-26-50(44)57)48-34-36-62-55(42-48)52-28-12-14-30-59(52)66(62)46-23-5-2-6-24-46/h1-42H.
What are the key properties of 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine?
4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine has a molecular weight of 899.14 g/mol, XLogP of 18.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine is sourced from PubChem (CID 153468472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).