3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane

C70H62N2 — CID 145109902

IUPAC3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane
SMILESC=C/C(=C\C=C/C)c1cc(C(/C=C\C)=C/CC)c2c(c1)c1cccc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)cc(-c5ccccc5)c3n4-c3cccc(-c4ccccc4)c3)c1n2-c1ccccc1.CC
InChIInChI=1S/C68H56N2.C2H6/c1-5-9-26-47(8-4)54-43-60(50(24-6-2)25-7-3)68-63(45-54)59-38-23-37-58(66(59)70(68)56-34-20-13-21-35-56)53-39-40-65-62(42-53)64-46-55(49-29-16-11-17-30-49)44-61(51-31-18-12-19-32-51)67(64)69(65)57-36-22-33-52(41-57)48-27-14-10-15-28-48;1-2/h5-6,8-10,12-16,18-46H,4,7,11,17H2,1-3H3;1-2H3/b9-5-,24-6-,47-26+,50-25+;
InChIKeyAODSGWXPHOPSTC-DFPHTTFZSA-N
MW931.28 g/mol
LogP20.16
Rot. Bonds12

About 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane

3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane (PubChem CID 145109902) has the molecular formula C70H62N2 and a molecular weight of 931.28 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane
PubChem CID145109902
Molecular FormulaC70H62N2
Molecular Weight931.28 g/mol
Exact Mass930.49
IUPAC Name3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane
SMILESC=C/C(=C\C=C/C)c1cc(C(/C=C\C)=C/CC)c2c(c1)c1cccc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)cc(-c5ccccc5)c3n4-c3cccc(-c4ccccc4)c3)c1n2-c1ccccc1.CC
InChIInChI=1S/C68H56N2.C2H6/c1-5-9-26-47(8-4)54-43-60(50(24-6-2)25-7-3)68-63(45-54)59-38-23-37-58(66(59)70(68)56-34-20-13-21-35-56)53-39-40-65-62(42-53)64-46-55(49-29-16-11-17-30-49)44-61(51-31-18-12-19-32-51)67(64)69(65)57-36-22-33-52(41-57)48-27-14-10-15-28-48;1-2/h5-6,8-10,12-16,18-46H,4,7,11,17H2,1-3H3;1-2H3/b9-5-,24-6-,47-26+,50-25+;
InChIKeyAODSGWXPHOPSTC-DFPHTTFZSA-N
XLogP20.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.28
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-6-[(2Z,3Z)-3-ethylidene-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-[(5Z,7Z)-4-methylidenenona-1,5,7-trien-3-ylidene]indol-7-yl]-1-methyl-9-phenylcarbazole
CID 145109894
3-cyclohexa-1,3-dien-1-yl-6-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-phenyl-9-(4-phenylphenyl)carbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole
CID 145109868
3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole
CID 144815906
6-[9-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-6-hydroxycarbazol-3-yl]-9-(4-phenylphenyl)carbazol-3-ol
CID 142356989
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3,9-diphenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;1-phenyl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160580937
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
6-naphthalen-1-yl-1,3,9-triphenylcarbazole
CID 118448580
1-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590389
1-[9-[4-[(3Z)-hepta-1,3-dien-2-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 144884846
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736
2-(6-cyclohexa-1,5-dien-1-yl-1,3-diphenylcarbazol-9-yl)-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 145110266

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane (CID 145109902) is 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane is C=C/C(=C\C=C/C)c1cc(C(/C=C\C)=C/CC)c2c(c1)c1cccc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)cc(-c5ccccc5)c3n4-c3cccc(-c4ccccc4)c3)c1n2-c1ccccc1.CC.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane?
The InChIKey is AODSGWXPHOPSTC-DFPHTTFZSA-N. The full InChI is InChI=1S/C68H56N2.C2H6/c1-5-9-26-47(8-4)54-43-60(50(24-6-2)25-7-3)68-63(45-54)59-38-23-37-58(66(59)70(68)56-34-20-13-21-35-56)53-39-40-65-62(42-53)64-46-55(49-29-16-11-17-30-49)44-61(51-31-18-12-19-32-51)67(64)69(65)57-36-22-33-52(41-57)48-27-14-10-15-28-48;1-2/h5-6,8-10,12-16,18-46H,4,7,11,17H2,1-3H3;1-2H3/b9-5-,24-6-,47-26+,50-25+;.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane?
3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane has a molecular weight of 931.28 g/mol, XLogP of 20.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane is sourced from PubChem (CID 145109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).