N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline

C44H36N2S — CID 144587937

IUPACN-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1sc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc1n2-c1ccccc1
InChIInChI=1S/C44H36N2S/c1-44(2,3)34-23-28-40-39(29-34)43-41(46(40)36-17-11-6-12-18-36)30-42(47-43)33-21-26-38(27-22-33)45(35-15-9-5-10-16-35)37-24-19-32(20-25-37)31-13-7-4-8-14-31/h4-30H,1-3H3
InChIKeyPXXRJOCMJOQBHF-UHFFFAOYSA-N
MW624.85 g/mol
LogP12.95
Rot. Bonds6

About N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline

N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline (PubChem CID 144587937) has the molecular formula C44H36N2S and a molecular weight of 624.85 g/mol. Its IUPAC name is N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline
PubChem CID144587937
Molecular FormulaC44H36N2S
Molecular Weight624.85 g/mol
Exact Mass624.26
IUPAC NameN-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline
SMILESCC(C)(C)c1ccc2c(c1)c1sc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc1n2-c1ccccc1
InChIInChI=1S/C44H36N2S/c1-44(2,3)34-23-28-40-39(29-34)43-41(46(40)36-17-11-6-12-18-36)30-42(47-43)33-21-26-38(27-22-33)45(35-15-9-5-10-16-35)37-24-19-32(20-25-37)31-13-7-4-8-14-31/h4-30H,1-3H3
InChIKeyPXXRJOCMJOQBHF-UHFFFAOYSA-N
XLogP12.95
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-N-phenyl-1-N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]-4-N,4-N-bis[4-(N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 118402477
N-[4-(2,4-diphenylthieno[3,2-b]indol-7-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 144587886
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
4-phenyl-N-(4-phenylphenyl)-N-[4-[6-(5-phenylthiophen-2-yl)-9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281727
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
2-(9-phenylcarbazol-3-yl)-4-(4-phenylphenyl)thieno[3,2-b]indole
CID 144587911
N-[4-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-dibenzothiophen-4-yldibenzothiophen-4-amine
CID 140711508
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
CID 71038551
N-[4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59470021
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline (CID 144587937) is N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline is CC(C)(C)c1ccc2c(c1)c1sc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc1n2-c1ccccc1.
What is the InChIKey of N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is PXXRJOCMJOQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2S/c1-44(2,3)34-23-28-40-39(29-34)43-41(46(40)36-17-11-6-12-18-36)30-42(47-43)33-21-26-38(27-22-33)45(35-15-9-5-10-16-35)37-24-19-32(20-25-37)31-13-7-4-8-14-31/h4-30H,1-3H3.
What are the key properties of N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline?
N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 624.85 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-tert-butyl-4-phenylthieno[3,2-b]indol-2-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 144587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).