4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline

C66H72N4 — CID 157060893

IUPAC4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline
SMILESCC(C)Cc1ccc2c(c1)c1cc(CC(C)C)ccc1n2-c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/2C33H36N2/c1-32(2,3)23-13-19-30-28(21-23)29-22-24(33(4,5)6)14-20-31(29)35(30)27-17-15-26(16-18-27)34(7)25-11-9-8-10-12-25;1-23(2)19-25-11-17-32-30(21-25)31-22-26(20-24(3)4)12-18-33(31)35(32)29-15-13-28(14-16-29)34(5)27-9-7-6-8-10-27/h8-22H,1-7H3;6-18,21-24H,19-20H2,1-5H3
InChIKeyABHYTGAHQPEYLT-UHFFFAOYSA-N
MW921.33 g/mol
LogP18.10
Rot. Bonds10

About 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline

4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline (PubChem CID 157060893) has the molecular formula C66H72N4 and a molecular weight of 921.33 g/mol. Its IUPAC name is 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline.

Molecular Properties

Compound Name4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline
PubChem CID157060893
Molecular FormulaC66H72N4
Molecular Weight921.33 g/mol
Exact Mass920.58
IUPAC Name4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline
SMILESCC(C)Cc1ccc2c(c1)c1cc(CC(C)C)ccc1n2-c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/2C33H36N2/c1-32(2,3)23-13-19-30-28(21-23)29-22-24(33(4,5)6)14-20-31(29)35(30)27-17-15-26(16-18-27)34(7)25-11-9-8-10-12-25;1-23(2)19-25-11-17-32-30(21-25)31-22-26(20-24(3)4)12-18-33(31)35(32)29-15-13-28(14-16-29)34(5)27-9-7-6-8-10-27/h8-22H,1-7H3;6-18,21-24H,19-20H2,1-5H3
InChIKeyABHYTGAHQPEYLT-UHFFFAOYSA-N
XLogP18.10
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.33
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline;4-(3,6-dipropylcarbazol-9-yl)-N-methyl-N-phenylaniline
CID 161364228
4-[3-ethyl-6-(3-methylbutyl)carbazol-9-yl]-N-methyl-N-phenylaniline
CID 163723844
4-(4-carbazol-9-ylphenyl)-N-[4-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-diethylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 160593676
4-(3-butan-2-yl-6-ethylcarbazol-9-yl)-N-methyl-N-phenylaniline
CID 70858265
1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
4-(3,6-diethylcarbazol-9-yl)-N-methyl-N-phenylaniline;4-[3,6-di(propan-2-yl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-dipropylcarbazol-9-yl)-N-methyl-N-phenylaniline
CID 157255945
3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
CID 89336918
N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 159264899
4-(3-butan-2-yl-6-propan-2-ylcarbazol-9-yl)-N-methyl-N-phenylaniline
CID 70858222
4-(9,10-diphenylanthracen-2-yl)-N-[4-[3-(2-methylpropyl)-6-propylcarbazol-9-yl]phenyl]-N-phenylaniline
CID 163570430
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline?
The IUPAC name of 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline (CID 157060893) is 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline.
What is the SMILES notation for 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline?
The canonical SMILES for 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline is CC(C)Cc1ccc2c(c1)c1cc(CC(C)C)ccc1n2-c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.
What is the InChIKey of 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline?
The InChIKey is ABHYTGAHQPEYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H36N2/c1-32(2,3)23-13-19-30-28(21-23)29-22-24(33(4,5)6)14-20-31(29)35(30)27-17-15-26(16-18-27)34(7)25-11-9-8-10-12-25;1-23(2)19-25-11-17-32-30(21-25)31-22-26(20-24(3)4)12-18-33(31)35(32)29-15-13-28(14-16-29)34(5)27-9-7-6-8-10-27/h8-22H,1-7H3;6-18,21-24H,19-20H2,1-5H3.
What are the key properties of 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline?
4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline has a molecular weight of 921.33 g/mol, XLogP of 18.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(2-methylpropyl)carbazol-9-yl]-N-methyl-N-phenylaniline;4-(3,6-ditert-butylcarbazol-9-yl)-N-methyl-N-phenylaniline is sourced from PubChem (CID 157060893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).