4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline

C44H42N2 — CID 155317932

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C44H42N2/c1-43(2,3)32-22-25-41-38(28-32)39-29-33(44(4,5)6)23-26-42(39)46(41)36-24-27-40(37(30-36)31-16-10-7-11-17-31)45(34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3
InChIKeyOBUVVXJHEBTHSB-UHFFFAOYSA-N
MW598.83 g/mol
LogP12.52
Rot. Bonds5

About 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline

4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline (PubChem CID 155317932) has the molecular formula C44H42N2 and a molecular weight of 598.83 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline.

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
PubChem CID155317932
Molecular FormulaC44H42N2
Molecular Weight598.83 g/mol
Exact Mass598.33
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C44H42N2/c1-43(2,3)32-22-25-41-38(28-32)39-29-33(44(4,5)6)23-26-42(39)46(41)36-24-27-40(37(30-36)31-16-10-7-11-17-31)45(34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3
InChIKeyOBUVVXJHEBTHSB-UHFFFAOYSA-N
XLogP12.52
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
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
7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 146251257
N,N,2-triphenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 142704370
17-(3,6-ditert-butylcarbazol-9-yl)-N-(2-methylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032158
2-(3,6-ditert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 135131328
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 59844640
7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135841
N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
CID 167414928
1-N,3-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-1-N,3-N-dinaphthalen-1-ylbenzene-1,3-diamine
CID 59816073

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline (CID 155317932) is 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline.
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline?
The InChIKey is OBUVVXJHEBTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2/c1-43(2,3)32-22-25-41-38(28-32)39-29-33(44(4,5)6)23-26-42(39)46(41)36-24-27-40(37(30-36)31-16-10-7-11-17-31)45(34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3.
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline?
4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline has a molecular weight of 598.83 g/mol, XLogP of 12.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline is sourced from PubChem (CID 155317932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).