9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline

C56H53BrN4 — CID 158316400

IUPAC9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline
SMILESBrc1cccc(-n2c3ccccc3c3ccccc32)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C28H26N2.C18H12BrN.C10H15N/c1-28(2,3)20-15-17-21(18-16-20)29-22-9-8-10-23(19-22)30-26-13-6-4-11-24(26)25-12-5-7-14-27(25)30;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-10(2,3)8-4-6-9(11)7-5-8/h4-19,29H,1-3H3;1-12H;4-7H,11H2,1-3H3
InChIKeyGOHSTUSHWGEFJH-UHFFFAOYSA-N
MW861.97 g/mol
LogP15.94
Rot. Bonds4

About 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline

9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline (PubChem CID 158316400) has the molecular formula C56H53BrN4 and a molecular weight of 861.97 g/mol. Its IUPAC name is 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline.

Molecular Properties

Compound Name9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline
PubChem CID158316400
Molecular FormulaC56H53BrN4
Molecular Weight861.97 g/mol
Exact Mass860.35
IUPAC Name9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline
SMILESBrc1cccc(-n2c3ccccc3c3ccccc32)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C28H26N2.C18H12BrN.C10H15N/c1-28(2,3)20-15-17-21(18-16-20)29-22-9-8-10-23(19-22)30-26-13-6-4-11-24(26)25-12-5-7-14-27(25)30;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-10(2,3)8-4-6-9(11)7-5-8/h4-19,29H,1-3H3;1-12H;4-7H,11H2,1-3H3
InChIKeyGOHSTUSHWGEFJH-UHFFFAOYSA-N
XLogP15.94
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(4-carbazol-9-ylphenyl)aniline
CID 172632708
3-bromo-9-phenylcarbazole;N,9-diphenylcarbazol-3-amine
CID 161460507
1-bromo-2-phenylbenzene;3-(3-bromophenyl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-N-(4-tritylphenyl)aniline;2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-tritylphenyl)aniline;4-tritylaniline
CID 157140152
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(4-bromophenyl)carbazole;N-(4-carbazol-9-ylphenyl)-4-(4-phenylphenyl)aniline;4-(4-phenylphenyl)aniline
CID 158400459
4-tert-butyl-2,6-bis(4-tert-butylphenyl)-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline
CID 169076670
20-(3-bromophenyl)-17-(16-carbazol-9-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-20-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 172522364
3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline
CID 118038099
N-phenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 59828022
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
9-phenyl-N-[4-[4-[(9-phenylcarbazol-3-yl)amino]phenyl]phenyl]carbazol-3-amine
CID 118227253
N-phenyl-3-(9-phenylcarbazol-3-yl)aniline
CID 59827989

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline?
The IUPAC name of 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline (CID 158316400) is 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline.
What is the SMILES notation for 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline?
The canonical SMILES for 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline is Brc1cccc(-n2c3ccccc3c3ccccc32)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cccc(-n3c4ccccc4c4ccccc43)c2)cc1.
What is the InChIKey of 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline?
The InChIKey is GOHSTUSHWGEFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2.C18H12BrN.C10H15N/c1-28(2,3)20-15-17-21(18-16-20)29-22-9-8-10-23(19-22)30-26-13-6-4-11-24(26)25-12-5-7-14-27(25)30;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-10(2,3)8-4-6-9(11)7-5-8/h4-19,29H,1-3H3;1-12H;4-7H,11H2,1-3H3.
What are the key properties of 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline?
9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline has a molecular weight of 861.97 g/mol, XLogP of 15.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline is sourced from PubChem (CID 158316400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).