3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline

C48H33ClN2S — CID 142290551

IUPAC3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)c1
InChIInChI=1S/C48H33ClN2S/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46/h1-16,18-31,36H,17H2
InChIKeyHTSFKDNBQRFVIJ-UHFFFAOYSA-N
MW705.33 g/mol
LogP14.16
Rot. Bonds6

About 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline

3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline (PubChem CID 142290551) has the molecular formula C48H33ClN2S and a molecular weight of 705.33 g/mol. Its IUPAC name is 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
PubChem CID142290551
Molecular FormulaC48H33ClN2S
Molecular Weight705.33 g/mol
Exact Mass704.21
IUPAC Name3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)c1
InChIInChI=1S/C48H33ClN2S/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46/h1-16,18-31,36H,17H2
InChIKeyHTSFKDNBQRFVIJ-UHFFFAOYSA-N
XLogP14.16
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.33
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
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,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
CID 134275304
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
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
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline (CID 142290551) is 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline is Clc1cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)cc(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)c1.
What is the InChIKey of 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
The InChIKey is HTSFKDNBQRFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33ClN2S/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46/h1-16,18-31,36H,17H2.
What are the key properties of 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline?
3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 705.33 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 142290551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).