5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide

C60H43Br2Cl2IN4 — CID 157152837

IUPAC5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide
SMILESClc1c(Br)cc(-n2c3ccccc3c3ccccc32)cc1Br.Clc1c(N(c2ccccc2)c2ccccc2)cc(-n2c3ccccc3c3ccccc32)cc1N(c1ccccc1)c1ccccc1.I.[H][H]
InChIInChI=1S/C42H30ClN3.C18H10Br2ClN.HI.H2/c43-42-40(44(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35(46-38-27-15-13-25-36(38)37-26-14-16-28-39(37)46)30-41(42)45(33-21-9-3-10-22-33)34-23-11-4-12-24-34;19-14-9-11(10-15(20)18(14)21)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22;;/h1-30H;1-10H;2*1H
InChIKeyKNZWOHCSDGSMCI-UHFFFAOYSA-N
MW1177.65 g/mol
LogP20.20
Rot. Bonds8

About 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide

5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide (PubChem CID 157152837) has the molecular formula C60H43Br2Cl2IN4 and a molecular weight of 1177.65 g/mol. Its IUPAC name is 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide
PubChem CID157152837
Molecular FormulaC60H43Br2Cl2IN4
Molecular Weight1177.65 g/mol
Exact Mass1174.03
IUPAC Name5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide
SMILESClc1c(Br)cc(-n2c3ccccc3c3ccccc32)cc1Br.Clc1c(N(c2ccccc2)c2ccccc2)cc(-n2c3ccccc3c3ccccc32)cc1N(c1ccccc1)c1ccccc1.I.[H][H]
InChIInChI=1S/C42H30ClN3.C18H10Br2ClN.HI.H2/c43-42-40(44(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35(46-38-27-15-13-25-36(38)37-26-14-16-28-39(37)46)30-41(42)45(33-21-9-3-10-22-33)34-23-11-4-12-24-34;19-14-9-11(10-15(20)18(14)21)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22;;/h1-30H;1-10H;2*1H
InChIKeyKNZWOHCSDGSMCI-UHFFFAOYSA-N
XLogP20.20
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 118220371
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
9-(3,5-dibromo-4-chlorophenyl)-3,6-diphenylcarbazole
CID 167358333
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
5-[3,5-di(carbazol-9-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 58827958
5-(23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)-3-bromo-N,N-bis(4-tert-butylphenyl)-2-chloroaniline
CID 176826195
2,5-dichloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 155431854
2-carbazol-9-yl-N,N-diphenylaniline
CID 66650204
3-N-(3-carbazol-9-ylphenyl)-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 90061335
N,N,2-triphenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 142704370
N-(3-carbazol-9-ylphenyl)-N-phenyl-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172502829
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide?
The IUPAC name of 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide (CID 157152837) is 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide.
What is the SMILES notation for 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide?
The canonical SMILES for 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide is Clc1c(Br)cc(-n2c3ccccc3c3ccccc32)cc1Br.Clc1c(N(c2ccccc2)c2ccccc2)cc(-n2c3ccccc3c3ccccc32)cc1N(c1ccccc1)c1ccccc1.I.[H][H].
What is the InChIKey of 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide?
The InChIKey is KNZWOHCSDGSMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30ClN3.C18H10Br2ClN.HI.H2/c43-42-40(44(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35(46-38-27-15-13-25-36(38)37-26-14-16-28-39(37)46)30-41(42)45(33-21-9-3-10-22-33)34-23-11-4-12-24-34;19-14-9-11(10-15(20)18(14)21)22-16-7-3-1-5-12(16)13-6-2-4-8-17(13)22;;/h1-30H;1-10H;2*1H.
What are the key properties of 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide?
5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide has a molecular weight of 1177.65 g/mol, XLogP of 20.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-2-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;9-(3,5-dibromo-4-chlorophenyl)carbazole;molecular hydrogen;hydroiodide is sourced from PubChem (CID 157152837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).