2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine

C66H67ClN4S — CID 171448722

IUPAC2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(N(c4ccc(C(C)(C)C)cc4)c4csc5ccc(C(C)(C)C)cc45)c3Cl)cc3c2c2ccccc2n3C)cc1
InChIInChI=1S/C66H67ClN4S/c1-42-18-27-48(28-19-42)69(49-29-20-43(2)21-30-49)57-40-52(39-56-62(57)53-16-14-15-17-55(53)68(56)13)70(50-31-22-45(23-32-50)64(4,5)6)58-36-44(3)37-59(63(58)67)71(51-33-24-46(25-34-51)65(7,8)9)60-41-72-61-35-26-47(38-54(60)61)66(10,11)12/h14-41H,1-13H3
InChIKeyZFEYTFRLFLYKHA-UHFFFAOYSA-N
MW983.81 g/mol
LogP20.43
Rot. Bonds9

About 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine

2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine (PubChem CID 171448722) has the molecular formula C66H67ClN4S and a molecular weight of 983.81 g/mol. Its IUPAC name is 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine
PubChem CID171448722
Molecular FormulaC66H67ClN4S
Molecular Weight983.81 g/mol
Exact Mass982.48
IUPAC Name2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(N(c4ccc(C(C)(C)C)cc4)c4csc5ccc(C(C)(C)C)cc45)c3Cl)cc3c2c2ccccc2n3C)cc1
InChIInChI=1S/C66H67ClN4S/c1-42-18-27-48(28-19-42)69(49-29-20-43(2)21-30-49)57-40-52(39-56-62(57)53-16-14-15-17-55(53)68(56)13)70(50-31-22-45(23-32-50)64(4,5)6)58-36-44(3)37-59(63(58)67)71(51-33-24-46(25-34-51)65(7,8)9)60-41-72-61-35-26-47(38-54(60)61)66(10,11)12/h14-41H,1-13H3
InChIKeyZFEYTFRLFLYKHA-UHFFFAOYSA-N
XLogP20.43
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.81
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine with MolForge

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Related Compounds

3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-[1-(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-3-yl]-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 176626698
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
CID 176813483
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
CID 176592926
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(9,9-dimethylxanthen-3-yl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806276
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806227
25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine
CID 171448812

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine?
The IUPAC name of 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine (CID 171448722) is 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine.
What is the SMILES notation for 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine?
The canonical SMILES for 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(N(c4ccc(C(C)(C)C)cc4)c4csc5ccc(C(C)(C)C)cc45)c3Cl)cc3c2c2ccccc2n3C)cc1.
What is the InChIKey of 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine?
The InChIKey is ZFEYTFRLFLYKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67ClN4S/c1-42-18-27-48(28-19-42)69(49-29-20-43(2)21-30-49)57-40-52(39-56-62(57)53-16-14-15-17-55(53)68(56)13)70(50-31-22-45(23-32-50)64(4,5)6)58-36-44(3)37-59(63(58)67)71(51-33-24-46(25-34-51)65(7,8)9)60-41-72-61-35-26-47(38-54(60)61)66(10,11)12/h14-41H,1-13H3.
What are the key properties of 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine?
2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine has a molecular weight of 983.81 g/mol, XLogP of 20.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine is sourced from PubChem (CID 171448722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).