2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole

C66H66N2 — CID 146266759

IUPAC2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
SMILESC1=CCCC(c2cc(C3=CCC(n4c5c(c6ccccc64)C=CC(C4=CC6C(C=C4)C4C=CCCC4N6C4=CC=C[C@H](C6C=CC=C(C7C=CCCC7)C6)C4)C5)C=C3)cc(C3=CC=CCC3)c2)=C1
InChIInChI=1S/C66H66N2/c1-4-16-45(17-5-1)49-22-14-23-50(38-49)51-24-15-25-58(42-51)68-64-29-13-11-27-60(64)62-37-33-53(44-66(62)68)52-32-36-61-59-26-10-12-28-63(59)67(65(61)43-52)57-34-30-48(31-35-57)56-40-54(46-18-6-2-7-19-46)39-55(41-56)47-20-8-3-9-21-47/h2-4,6,8,10-12,14-16,18,20,22-28,30-34,36-37,39-41,44-45,50-52,57,60,62,64,66H,1,5,7,9,13,17,19,21,29,35,38,42-43H2/t45?,50?,51-,52?,57?,60?,62?,64?,66?/m0/s1
InChIKeyHCCOQKNQGPDBCY-CKRSAPPWSA-N
MW887.27 g/mol
LogP16.33
Rot. Bonds8

About 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole

2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole (PubChem CID 146266759) has the molecular formula C66H66N2 and a molecular weight of 887.27 g/mol. Its IUPAC name is 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole.

Molecular Properties

Compound Name2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
PubChem CID146266759
Molecular FormulaC66H66N2
Molecular Weight887.27 g/mol
Exact Mass886.52
IUPAC Name2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole
SMILESC1=CCCC(c2cc(C3=CCC(n4c5c(c6ccccc64)C=CC(C4=CC6C(C=C4)C4C=CCCC4N6C4=CC=C[C@H](C6C=CC=C(C7C=CCCC7)C6)C4)C5)C=C3)cc(C3=CC=CCC3)c2)=C1
InChIInChI=1S/C66H66N2/c1-4-16-45(17-5-1)49-22-14-23-50(38-49)51-24-15-25-58(42-51)68-64-29-13-11-27-60(64)62-37-33-53(44-66(62)68)52-32-36-61-59-26-10-12-28-63(59)67(65(61)43-52)57-34-30-48(31-35-57)56-40-54(46-18-6-2-7-19-46)39-55(41-56)47-20-8-3-9-21-47/h2-4,6,8,10-12,14-16,18,20,22-28,30-34,36-37,39-41,44-45,50-52,57,60,62,64,66H,1,5,7,9,13,17,19,21,29,35,38,42-43H2/t45?,50?,51-,52?,57?,60?,62?,64?,66?/m0/s1
InChIKeyHCCOQKNQGPDBCY-CKRSAPPWSA-N
XLogP16.33
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.27
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole with MolForge

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Related Compounds

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CID 153251742
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
9-[4-[3-cyclohexa-1,3-dien-1-yl-5-(1,2-dihydropyridin-5-yl)phenyl]-1,2-dihydroquinazolin-2-yl]-2-(1,2-dihydrodibenzothiophen-2-yl)-4a,4b,8a,9a-tetrahydrocarbazole
CID 163614531
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
3-cyclohexa-1,3-dien-1-yl-9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-6-(9-cyclohex-2-en-1-yl-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl)-1,2,3,4-tetrahydrocarbazole
CID 138625862
1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 89066390
14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 174297623
4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 166953660
9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390631
6-[9-[(2R,6R)-2-cyclohexa-1,3-dien-1-yl-6-methylcyclohex-3-en-1-yl]-2,3,7,8-tetrahydrocarbazol-3-yl]-9-[(2S)-2,3-dihydronaphthalen-2-yl]-1,2-dihydrocarbazole
CID 174103942
9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole
CID 163561559
3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole?
The IUPAC name of 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole (CID 146266759) is 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole.
What is the SMILES notation for 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole?
The canonical SMILES for 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole is C1=CCCC(c2cc(C3=CCC(n4c5c(c6ccccc64)C=CC(C4=CC6C(C=C4)C4C=CCCC4N6C4=CC=C[C@H](C6C=CC=C(C7C=CCCC7)C6)C4)C5)C=C3)cc(C3=CC=CCC3)c2)=C1.
What is the InChIKey of 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole?
The InChIKey is HCCOQKNQGPDBCY-CKRSAPPWSA-N. The full InChI is InChI=1S/C66H66N2/c1-4-16-45(17-5-1)49-22-14-23-50(38-49)51-24-15-25-58(42-51)68-64-29-13-11-27-60(64)62-37-33-53(44-66(62)68)52-32-36-61-59-26-10-12-28-63(59)67(65(61)43-52)57-34-30-48(31-35-57)56-40-54(46-18-6-2-7-19-46)39-55(41-56)47-20-8-3-9-21-47/h2-4,6,8,10-12,14-16,18,20,22-28,30-34,36-37,39-41,44-45,50-52,57,60,62,64,66H,1,5,7,9,13,17,19,21,29,35,38,42-43H2/t45?,50?,51-,52?,57?,60?,62?,64?,66?/m0/s1.
What are the key properties of 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole?
2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole has a molecular weight of 887.27 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(5R)-5-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,7,8,8a,9a-hexahydrocarbazol-2-yl]-9-[4-[3,5-di(cyclohexa-1,3-dien-1-yl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2-dihydrocarbazole is sourced from PubChem (CID 146266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).