(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole

C66H54N4S — CID 145317707

IUPAC(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole
SMILESC/C=C\C(C)=C(C)C.CC1(c2ccc3sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)CC=CC=C1c1ccccn1
InChIInChI=1S/C58H40N4S.C8H14/c1-58(30-10-6-18-50(58)53-21-9-13-33-61-53)40-24-28-56-48(36-40)49-37-41(25-29-57(49)63-56)62-54-26-22-38(42-14-2-4-16-44(42)51-19-7-11-31-59-51)34-46(54)47-35-39(23-27-55(47)62)43-15-3-5-17-45(43)52-20-8-12-32-60-52;1-5-6-8(4)7(2)3/h2-29,31-37H,30H2,1H3;5-6H,1-4H3/b;6-5-
InChIKeyXOXKAHCEWPYTHI-JXGYXAOLSA-N
MW935.25 g/mol
LogP18.22
Rot. Bonds8

About (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole

(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole (PubChem CID 145317707) has the molecular formula C66H54N4S and a molecular weight of 935.25 g/mol. Its IUPAC name is (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole.

Molecular Properties

Compound Name(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole
PubChem CID145317707
Molecular FormulaC66H54N4S
Molecular Weight935.25 g/mol
Exact Mass934.41
IUPAC Name(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole
SMILESC/C=C\C(C)=C(C)C.CC1(c2ccc3sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)CC=CC=C1c1ccccn1
InChIInChI=1S/C58H40N4S.C8H14/c1-58(30-10-6-18-50(58)53-21-9-13-33-61-53)40-24-28-56-48(36-40)49-37-41(25-29-57(49)63-56)62-54-26-22-38(42-14-2-4-16-44(42)51-19-7-11-31-59-51)34-46(54)47-35-39(23-27-55(47)62)43-15-3-5-17-45(43)52-20-8-12-32-60-52;1-5-6-8(4)7(2)3/h2-29,31-37H,30H2,1H3;5-6H,1-4H3/b;6-5-
InChIKeyXOXKAHCEWPYTHI-JXGYXAOLSA-N
XLogP18.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole with MolForge

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Related Compounds

2-methylpyridine;3-[(3Z,5Z)-3-pyridin-2-ylhepta-1,3,5-trien-4-yl]-6-(2-pyridin-2-ylphenyl)-9-[8-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]carbazole
CID 144612482
3,6-bis(2-pyridin-2-ylphenyl)-9-[8-[3-(2-pyridin-2-ylphenyl)-9H-fluoren-9-yl]dibenzothiophen-2-yl]carbazole
CID 118069043
9-(8-cyclohexa-2,4-dien-1-yl-6,7-dihydrodibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole
CID 144627584
9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]-3-[2-(2,3-dihydropyridin-2-yl)phenyl]-6-[2-(2,3-dihydropyridin-6-yl)phenyl]carbazole
CID 163554308
(1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine
CID 163461509
5-dibenzofuran-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-dibenzothiophen-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-phenylpyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzothiophen-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[3-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole;5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 157173487
3-(4-ethenylphenyl)-9-[8-[3-(4-ethenylphenyl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-6-(2-pyridin-2-ylphenyl)carbazole
CID 88853124
(1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine
CID 144627564
3-(2-pyridin-2-ylphenyl)-9-[7-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-3-yl]carbazole
CID 123136164
5-(9-methylcarbazol-3-yl)-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
CID 58370085
5-[3-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;ethene
CID 144612501
8-(2-pyridin-2-ylphenyl)-5-[6-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]-9H-fluoren-3-yl]pyrido[3,2-b]indole
CID 129259902

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The IUPAC name of (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole (CID 145317707) is (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole.
What is the SMILES notation for (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The canonical SMILES for (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole is C/C=C\C(C)=C(C)C.CC1(c2ccc3sc4ccc(-n5c6ccc(-c7ccccc7-c7ccccn7)cc6c6cc(-c7ccccc7-c7ccccn7)ccc65)cc4c3c2)CC=CC=C1c1ccccn1.
What is the InChIKey of (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
The InChIKey is XOXKAHCEWPYTHI-JXGYXAOLSA-N. The full InChI is InChI=1S/C58H40N4S.C8H14/c1-58(30-10-6-18-50(58)53-21-9-13-33-61-53)40-24-28-56-48(36-40)49-37-41(25-29-57(49)63-56)62-54-26-22-38(42-14-2-4-16-44(42)51-19-7-11-31-59-51)34-46(54)47-35-39(23-27-55(47)62)43-15-3-5-17-45(43)52-20-8-12-32-60-52;1-5-6-8(4)7(2)3/h2-29,31-37H,30H2,1H3;5-6H,1-4H3/b;6-5-.
What are the key properties of (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole?
(4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole has a molecular weight of 935.25 g/mol, XLogP of 18.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,3-dimethylhexa-2,4-diene;9-[8-(1-methyl-2-pyridin-2-ylcyclohexa-2,4-dien-1-yl)dibenzothiophen-2-yl]-3,6-bis(2-pyridin-2-ylphenyl)carbazole is sourced from PubChem (CID 145317707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).