2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine

C70H45Br2Cl2N5O2 — CID 155348922

IUPAC2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine
SMILESClc1cc(N(c2ccccc2)c2ccc3c4ccc(N(c5ccccc5)c5cc(Cl)cc(N(c6ccccc6)c6coc7ccccc67)c5Br)cc4n(-c4ccccc4)c3c2)c(Br)c(N(c2ccccc2)c2coc3ccccc23)c1
InChIInChI=1S/C70H45Br2Cl2N5O2/c71-69-61(38-46(73)40-63(69)78(51-26-12-4-13-27-51)65-44-80-67-32-18-16-30-57(65)67)75(48-20-6-1-7-21-48)53-34-36-55-56-37-35-54(43-60(56)77(59(55)42-53)50-24-10-3-11-25-50)76(49-22-8-2-9-23-49)62-39-47(74)41-64(70(62)72)79(52-28-14-5-15-29-52)66-45-81-68-33-19-17-31-58(66)68/h1-45H
InChIKeySFLAHTKQLBUMRE-UHFFFAOYSA-N
MW1218.88 g/mol
LogP22.99
Rot. Bonds13

About 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine

2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine (PubChem CID 155348922) has the molecular formula C70H45Br2Cl2N5O2 and a molecular weight of 1218.88 g/mol. Its IUPAC name is 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine
PubChem CID155348922
Molecular FormulaC70H45Br2Cl2N5O2
Molecular Weight1218.88 g/mol
Exact Mass1215.13
IUPAC Name2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine
SMILESClc1cc(N(c2ccccc2)c2ccc3c4ccc(N(c5ccccc5)c5cc(Cl)cc(N(c6ccccc6)c6coc7ccccc67)c5Br)cc4n(-c4ccccc4)c3c2)c(Br)c(N(c2ccccc2)c2coc3ccccc23)c1
InChIInChI=1S/C70H45Br2Cl2N5O2/c71-69-61(38-46(73)40-63(69)78(51-26-12-4-13-27-51)65-44-80-67-32-18-16-30-57(65)67)75(48-20-6-1-7-21-48)53-34-36-55-56-37-35-54(43-60(56)77(59(55)42-53)50-24-10-3-11-25-50)76(49-22-8-2-9-23-49)62-39-47(74)41-64(70(62)72)79(52-28-14-5-15-29-52)66-45-81-68-33-19-17-31-58(66)68/h1-45H
InChIKeySFLAHTKQLBUMRE-UHFFFAOYSA-N
XLogP22.99
TPSA44.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.88
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N,9-diphenyl-N-(5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19,21,23,26-dodecaen-8-yl)carbazol-2-amine
CID 170235145
7-bromo-N-naphthalen-1-yl-N,9-diphenylcarbazol-2-amine
CID 121328079
N-(3-chloro-5-phenylphenyl)-N,9-diphenylcarbazol-2-amine
CID 165090660
N-[3-(3,5-dichlorophenyl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 146589074
3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 146643061
N-naphtho[1,2-b][1]benzofuran-7-yl-N,9-diphenylcarbazol-2-amine
CID 171738403
N-dibenzofuran-3-yl-9-phenyl-N-triphenylen-2-ylcarbazol-2-amine
CID 166845763
N-dibenzofuran-1-yl-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)-9-phenylcarbazol-2-amine
CID 168814779
9-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]carbazol-2-amine
CID 172500939
9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351080
9-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351084

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine (CID 155348922) is 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine is Clc1cc(N(c2ccccc2)c2ccc3c4ccc(N(c5ccccc5)c5cc(Cl)cc(N(c6ccccc6)c6coc7ccccc67)c5Br)cc4n(-c4ccccc4)c3c2)c(Br)c(N(c2ccccc2)c2coc3ccccc23)c1.
What is the InChIKey of 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine?
The InChIKey is SFLAHTKQLBUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45Br2Cl2N5O2/c71-69-61(38-46(73)40-63(69)78(51-26-12-4-13-27-51)65-44-80-67-32-18-16-30-57(65)67)75(48-20-6-1-7-21-48)53-34-36-55-56-37-35-54(43-60(56)77(59(55)42-53)50-24-10-3-11-25-50)76(49-22-8-2-9-23-49)62-39-47(74)41-64(70(62)72)79(52-28-14-5-15-29-52)66-45-81-68-33-19-17-31-58(66)68/h1-45H.
What are the key properties of 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine?
2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine has a molecular weight of 1218.88 g/mol, XLogP of 22.99, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[3-[N-(1-benzofuran-3-yl)anilino]-2-bromo-5-chlorophenyl]-2-N,7-N,9-triphenylcarbazole-2,7-diamine is sourced from PubChem (CID 155348922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).