9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene

C67H52N2S — CID 144788000

IUPAC9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1cccc(/C(C)=C/C(=C)C(=C)C)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1
InChIInChI=1S/C48H30N2S.C19H22/c1-5-19-43-37(15-1)38-16-2-6-20-44(38)49(43)35-14-10-13-33(28-35)31-11-9-12-32(27-31)34-23-25-47-41(29-34)42-30-36(24-26-48(42)51-47)50-45-21-7-3-17-39(45)40-18-4-8-22-46(40)50;1-7-9-15(4)18-10-8-11-19(13-18)17(6)12-16(5)14(2)3/h1-30H;7-13H,1-2,5H2,3-4,6H3/b;15-9+,17-12+
InChIKeyNFRHDPBXFWAOLQ-UPBCSTIKSA-N
MW917.23 g/mol
LogP19.39
Rot. Bonds9

About 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene

9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene (PubChem CID 144788000) has the molecular formula C67H52N2S and a molecular weight of 917.23 g/mol. Its IUPAC name is 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene
PubChem CID144788000
Molecular FormulaC67H52N2S
Molecular Weight917.23 g/mol
Exact Mass916.39
IUPAC Name9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1cccc(/C(C)=C/C(=C)C(=C)C)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1
InChIInChI=1S/C48H30N2S.C19H22/c1-5-19-43-37(15-1)38-16-2-6-20-44(38)49(43)35-14-10-13-33(28-35)31-11-9-12-32(27-31)34-23-25-47-41(29-34)42-30-36(24-26-48(42)51-47)50-45-21-7-3-17-39(45)40-18-4-8-22-46(40)50;1-7-9-15(4)18-10-8-11-19(13-18)17(6)12-16(5)14(2)3/h1-30H;7-13H,1-2,5H2,3-4,6H3/b;15-9+,17-12+
InChIKeyNFRHDPBXFWAOLQ-UPBCSTIKSA-N
XLogP19.39
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.23
LogP ≤ 519.39
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-[3-(4-methylphenyl)phenyl]carbazole;3-[(2E)-penta-2,4-dien-2-yl]-6,9-diphenylcarbazole
CID 144875939
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
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9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-9-yl]dibenzothiophen-2-yl]carbazole
CID 152935569
9-dibenzothiophen-2-yl-3-ethenyl-6-(3-triphenylen-2-ylphenyl)carbazole
CID 139518027
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-[3-carbazol-9-yl-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472183
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The IUPAC name of 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene (CID 144788000) is 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The canonical SMILES for 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene is C=C/C=C(\C)c1cccc(/C(C)=C/C(=C)C(=C)C)c1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2ccc3sc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1.
What is the InChIKey of 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The InChIKey is NFRHDPBXFWAOLQ-UPBCSTIKSA-N. The full InChI is InChI=1S/C48H30N2S.C19H22/c1-5-19-43-37(15-1)38-16-2-6-20-44(38)49(43)35-14-10-13-33(28-35)31-11-9-12-32(27-31)34-23-25-47-41(29-34)42-30-36(24-26-48(42)51-47)50-45-21-7-3-17-39(45)40-18-4-8-22-46(40)50;1-7-9-15(4)18-10-8-11-19(13-18)17(6)12-16(5)14(2)3/h1-30H;7-13H,1-2,5H2,3-4,6H3/b;15-9+,17-12+.
What are the key properties of 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene?
9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene has a molecular weight of 917.23 g/mol, XLogP of 19.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(8-carbazol-9-yldibenzothiophen-2-yl)phenyl]phenyl]carbazole;1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 144788000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).