3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline

C48H35ClN2S — CID 134275303

IUPAC3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline
SMILESC/C=C\C(=C/C)n1c2ccc(-c3ccccc3)cc2c2cc(-c3cc(Cl)cc(N(c4ccccc4)c4ccccc4)c3)c3sc4ccccc4c3c21
InChIInChI=1S/C48H35ClN2S/c1-3-16-36(4-2)51-44-26-25-33(32-17-8-5-9-18-32)29-42(44)43-31-41(48-46(47(43)51)40-23-14-15-24-45(40)52-48)34-27-35(49)30-39(28-34)50(37-19-10-6-11-20-37)38-21-12-7-13-22-38/h3-31H,1-2H3/b16-3-,36-4+
InChIKeyZDBVFFCQQUVZGR-CBFBGJOMSA-N
MW707.34 g/mol
LogP15.06
Rot. Bonds7

About 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline

3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline (PubChem CID 134275303) has the molecular formula C48H35ClN2S and a molecular weight of 707.34 g/mol. Its IUPAC name is 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline
PubChem CID134275303
Molecular FormulaC48H35ClN2S
Molecular Weight707.34 g/mol
Exact Mass706.22
IUPAC Name3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline
SMILESC/C=C\C(=C/C)n1c2ccc(-c3ccccc3)cc2c2cc(-c3cc(Cl)cc(N(c4ccccc4)c4ccccc4)c3)c3sc4ccccc4c3c21
InChIInChI=1S/C48H35ClN2S/c1-3-16-36(4-2)51-44-26-25-33(32-17-8-5-9-18-32)29-42(44)43-31-41(48-46(47(43)51)40-23-14-15-24-45(40)52-48)34-27-35(49)30-39(28-34)50(37-19-10-6-11-20-37)38-21-12-7-13-22-38/h3-31H,1-2H3/b16-3-,36-4+
InChIKeyZDBVFFCQQUVZGR-CBFBGJOMSA-N
XLogP15.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.34
LogP ≤ 515.06
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

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-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
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
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
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
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
3-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 118086690
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
(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
CID 145314218

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline?
The IUPAC name of 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline (CID 134275303) is 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline.
What is the SMILES notation for 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline?
The canonical SMILES for 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline is C/C=C\C(=C/C)n1c2ccc(-c3ccccc3)cc2c2cc(-c3cc(Cl)cc(N(c4ccccc4)c4ccccc4)c3)c3sc4ccccc4c3c21.
What is the InChIKey of 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline?
The InChIKey is ZDBVFFCQQUVZGR-CBFBGJOMSA-N. The full InChI is InChI=1S/C48H35ClN2S/c1-3-16-36(4-2)51-44-26-25-33(32-17-8-5-9-18-32)29-42(44)43-31-41(48-46(47(43)51)40-23-14-15-24-45(40)52-48)34-27-35(49)30-39(28-34)50(37-19-10-6-11-20-37)38-21-12-7-13-22-38/h3-31H,1-2H3/b16-3-,36-4+.
What are the key properties of 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline?
3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline has a molecular weight of 707.34 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 134275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).