3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine

C56H53N3 — CID 139573418

IUPAC3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
SMILESCc1cc(C)cc(-n2c3cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc3c3cc4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4cc32)c1
InChIInChI=1S/C56H53N3/c1-38-31-39(2)33-50(32-38)59-53-36-41-34-48(57(44-15-11-9-12-16-44)46-25-20-42(21-26-46)55(3,4)5)24-19-40(41)35-52(53)51-30-29-49(37-54(51)59)58(45-17-13-10-14-18-45)47-27-22-43(23-28-47)56(6,7)8/h9-37H,1-8H3
InChIKeyDSPSSJAJQDOPAP-UHFFFAOYSA-N
MW768.06 g/mol
LogP16.09
Rot. Bonds7

About 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine

3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine (PubChem CID 139573418) has the molecular formula C56H53N3 and a molecular weight of 768.06 g/mol. Its IUPAC name is 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine.

Molecular Properties

Compound Name3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
PubChem CID139573418
Molecular FormulaC56H53N3
Molecular Weight768.06 g/mol
Exact Mass767.42
IUPAC Name3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine
SMILESCc1cc(C)cc(-n2c3cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc3c3cc4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4cc32)c1
InChIInChI=1S/C56H53N3/c1-38-31-39(2)33-50(32-38)59-53-36-41-34-48(57(44-15-11-9-12-16-44)46-25-20-42(21-26-46)55(3,4)5)24-19-40(41)35-52(53)51-30-29-49(37-54(51)59)58(45-17-13-10-14-18-45)47-27-22-43(23-28-47)56(6,7)8/h9-37H,1-8H3
InChIKeyDSPSSJAJQDOPAP-UHFFFAOYSA-N
XLogP16.09
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzothiophen-3-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573298
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-bis(9,9-dimethylfluoren-2-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573299
14-tert-butyl-6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;14-tert-butyl-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158850592
N,5-diphenyl-N-[4-[4-(N-(5-phenylbenzo[b]carbazol-9-yl)anilino)phenyl]phenyl]benzo[b]carbazol-8-amine
CID 175613227
N,5-diphenyl-N-(4-phenylphenyl)benzo[b]carbazol-9-amine
CID 166847645
3-N,8-N-bis(4-methoxyphenyl)-3-N,8-N-diphenyl-5-(4-phenylphenyl)benzo[b]carbazole-3,8-diamine
CID 139573043
N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine
CID 158830142
7-N,19-N-bis[9-(3,5-ditert-butylphenyl)carbazol-2-yl]-7-N,19-N-diphenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 158854715
3-N,8-N-bis(4-fluorophenyl)-3-N,8-N-bis(3-methylphenyl)-5-(3-phenylphenyl)benzo[b]carbazole-3,8-diamine
CID 146776285
8-N,23-N-bis(4-tert-butylphenyl)-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 146497089
16-(4-tert-butylphenyl)-N-(4-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032395

Frequently Asked Questions

What is the IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine?
The IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine (CID 139573418) is 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine.
What is the SMILES notation for 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine?
The canonical SMILES for 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine is Cc1cc(C)cc(-n2c3cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)ccc3c3cc4ccc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc4cc32)c1.
What is the InChIKey of 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine?
The InChIKey is DSPSSJAJQDOPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N3/c1-38-31-39(2)33-50(32-38)59-53-36-41-34-48(57(44-15-11-9-12-16-44)46-25-20-42(21-26-46)55(3,4)5)24-19-40(41)35-52(53)51-30-29-49(37-54(51)59)58(45-17-13-10-14-18-45)47-27-22-43(23-28-47)56(6,7)8/h9-37H,1-8H3.
What are the key properties of 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine?
3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine has a molecular weight of 768.06 g/mol, XLogP of 16.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,8-N-bis(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)-3-N,8-N-diphenylbenzo[b]carbazole-3,8-diamine is sourced from PubChem (CID 139573418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).