9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine

C67H46N4S2 — CID 129194378

IUPAC9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccc5c6cc(N(c7ccccc7)c7ccccc7)ccc6n(-c6cccc7c6sc6ccccc67)c5c4)cc23)c1
InChIInChI=1S/C67H46N4S2/c1-45-18-16-27-50(40-45)69(48-23-10-4-11-24-48)54-33-37-57-60-42-52(35-39-65(60)72-66(57)44-54)70(49-25-12-5-13-26-49)53-32-36-55-59-41-51(68(46-19-6-2-7-20-46)47-21-8-3-9-22-47)34-38-61(59)71(63(55)43-53)62-30-17-29-58-56-28-14-15-31-64(56)73-67(58)62/h2-44H,1H3
InChIKeyRZAXKYKBASQCNW-UHFFFAOYSA-N
MW971.27 g/mol
LogP20.24
Rot. Bonds10

About 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine

9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine (PubChem CID 129194378) has the molecular formula C67H46N4S2 and a molecular weight of 971.27 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine
PubChem CID129194378
Molecular FormulaC67H46N4S2
Molecular Weight971.27 g/mol
Exact Mass970.32
IUPAC Name9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccc5c6cc(N(c7ccccc7)c7ccccc7)ccc6n(-c6cccc7c6sc6ccccc67)c5c4)cc23)c1
InChIInChI=1S/C67H46N4S2/c1-45-18-16-27-50(40-45)69(48-23-10-4-11-24-48)54-33-37-57-60-42-52(35-39-65(60)72-66(57)44-54)70(49-25-12-5-13-26-49)53-32-36-55-59-41-51(68(46-19-6-2-7-20-46)47-21-8-3-9-22-47)34-38-61(59)71(63(55)43-53)62-30-17-29-58-56-28-14-15-31-64(56)73-67(58)62/h2-44H,1H3
InChIKeyRZAXKYKBASQCNW-UHFFFAOYSA-N
XLogP20.24
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.27
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-8-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-2,8-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 161307551
2-N-dibenzofuran-2-yl-7-N,7-N-diphenyl-2-N-[8-(N-phenylanilino)dibenzofuran-2-yl]dibenzofuran-2,7-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 158809298
9-dibenzothiophen-4-yl-2-N,6-N,6-N-triphenyl-2-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-2,6-diamine;2-N,6-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)dibenzofuran-2-yl]-6-N,9-diphenylcarbazole-2,6-diamine;2-N,6-N,6-N,9-tetraphenyl-2-N-[7-(N-phenylanilino)dibenzofuran-2-yl]carbazole-2,6-diamine
CID 158471436
6-benzo[b]carbazol-5-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 90372111
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
3-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086568
4-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086505
6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine
CID 90371820
3-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 118086690
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine?
The IUPAC name of 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine (CID 129194378) is 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine.
What is the SMILES notation for 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine?
The canonical SMILES for 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine is Cc1cccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccccc4)c4ccc5c6cc(N(c7ccccc7)c7ccccc7)ccc6n(-c6cccc7c6sc6ccccc67)c5c4)cc23)c1.
What is the InChIKey of 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine?
The InChIKey is RZAXKYKBASQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N4S2/c1-45-18-16-27-50(40-45)69(48-23-10-4-11-24-48)54-33-37-57-60-42-52(35-39-65(60)72-66(57)44-54)70(49-25-12-5-13-26-49)53-32-36-55-59-41-51(68(46-19-6-2-7-20-46)47-21-8-3-9-22-47)34-38-61(59)71(63(55)43-53)62-30-17-29-58-56-28-14-15-31-64(56)73-67(58)62/h2-44H,1H3.
What are the key properties of 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine?
9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine has a molecular weight of 971.27 g/mol, XLogP of 20.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine is sourced from PubChem (CID 129194378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).