N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline

C54H38N2S — CID 145159755

IUPACN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C54H38N2S/c1-3-16-37(4-2)39-27-31-43(32-28-39)55(44-33-29-40(30-34-44)38-17-7-5-8-18-38)45-22-15-19-41(35-45)48-36-49-46-23-11-13-25-50(46)56(42-20-9-6-10-21-42)53(49)52-47-24-12-14-26-51(47)57-54(48)52/h3-36H,1-2H2/b37-16+
InChIKeyDQRDXOPHWOCIOS-YLYVUXRMSA-N
MW746.98 g/mol
LogP15.71
Rot. Bonds9

About N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline (PubChem CID 145159755) has the molecular formula C54H38N2S and a molecular weight of 746.98 g/mol. Its IUPAC name is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
PubChem CID145159755
Molecular FormulaC54H38N2S
Molecular Weight746.98 g/mol
Exact Mass746.28
IUPAC NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C54H38N2S/c1-3-16-37(4-2)39-27-31-43(32-28-39)55(44-33-29-40(30-34-44)38-17-7-5-8-18-38)45-22-15-19-41(35-45)48-36-49-46-23-11-13-25-50(46)56(42-20-9-6-10-21-42)53(49)52-47-24-12-14-26-51(47)57-54(48)52/h3-36H,1-2H2/b37-16+
InChIKeyDQRDXOPHWOCIOS-YLYVUXRMSA-N
XLogP15.71
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162465014
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-1-amine
CID 170042316
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 122578472
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
9,9-dimethyl-N-[3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N,N-bis(4-phenylphenyl)aniline
CID 159416339

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline (CID 145159755) is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The InChIKey is DQRDXOPHWOCIOS-YLYVUXRMSA-N. The full InChI is InChI=1S/C54H38N2S/c1-3-16-37(4-2)39-27-31-43(32-28-39)55(44-33-29-40(30-34-44)38-17-7-5-8-18-38)45-22-15-19-41(35-45)48-36-49-46-23-11-13-25-50(46)56(42-20-9-6-10-21-42)53(49)52-47-24-12-14-26-51(47)57-54(48)52/h3-36H,1-2H2/b37-16+.
What are the key properties of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 746.98 g/mol, XLogP of 15.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145159755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).