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

C48H54N2 — CID 138625862

IUPAC3-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
SMILESC1=CCCC(C2CCc3c(c4cc(C5=CC6=C(CC5)N(C5C=CCCC5)C5CCC=CC65)ccc4n3C3=CC(C4C=CC=CC4)CCC3)C2)=C1
InChIInChI=1S/C48H54N2/c1-4-13-33(14-5-1)35-17-12-20-40(29-35)50-47-26-23-36(34-15-6-2-7-16-34)30-43(47)44-32-38(25-28-48(44)50)37-24-27-46-42(31-37)41-21-10-11-22-45(41)49(46)39-18-8-3-9-19-39/h1-2,4-6,8,10,13,15,18,21,25,28-29,31-33,35-36,39,41,45H,3,7,9,11-12,14,16-17,19-20,22-24,26-27,30H2
InChIKeyVKVGYBJLWBYARB-UHFFFAOYSA-N
MW658.97 g/mol
LogP11.99
Rot. Bonds5

About 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

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 (PubChem CID 138625862) has the molecular formula C48H54N2 and a molecular weight of 658.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID138625862
Molecular FormulaC48H54N2
Molecular Weight658.97 g/mol
Exact Mass658.43
IUPAC Name3-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
SMILESC1=CCCC(C2CCc3c(c4cc(C5=CC6=C(CC5)N(C5C=CCCC5)C5CCC=CC65)ccc4n3C3=CC(C4C=CC=CC4)CCC3)C2)=C1
InChIInChI=1S/C48H54N2/c1-4-13-33(14-5-1)35-17-12-20-40(29-35)50-47-26-23-36(34-15-6-2-7-16-34)30-43(47)44-32-38(25-28-48(44)50)37-24-27-46-42(31-37)41-21-10-11-22-45(41)49(46)39-18-8-3-9-19-39/h1-2,4-6,8,10,13,15,18,21,25,28-29,31-33,35-36,39,41,45H,3,7,9,11-12,14,16-17,19-20,22-24,26-27,30H2
InChIKeyVKVGYBJLWBYARB-UHFFFAOYSA-N
XLogP11.99
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-(4-cyclohexylcyclohexa-1,3-dien-1-yl)carbazole
CID 129022093
6-[9-(3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-2-yl]-9-(5-cyclohex-2-en-1-yl-3-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazole
CID 134390709
18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene
CID 163898625
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole
CID 146564371
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
5-cyclohex-2-en-1-yl-10-[3-[4,6-di(cyclohexa-1,3-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-5-(3-phenylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]-4,4a,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazole
CID 146428895
2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
CID 165020970
5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
CID 70994227
9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
CID 146395864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(C2CCc3c(c4cc(C5=CC6=C(CC5)N(C5C=CCCC5)C5CCC=CC65)ccc4n3C3=CC(C4C=CC=CC4)CCC3)C2)=C1.
What is the InChIKey of 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?
The InChIKey is VKVGYBJLWBYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2/c1-4-13-33(14-5-1)35-17-12-20-40(29-35)50-47-26-23-36(34-15-6-2-7-16-34)30-43(47)44-32-38(25-28-48(44)50)37-24-27-46-42(31-37)41-21-10-11-22-45(41)49(46)39-18-8-3-9-19-39/h1-2,4-6,8,10,13,15,18,21,25,28-29,31-33,35-36,39,41,45H,3,7,9,11-12,14,16-17,19-20,22-24,26-27,30H2.
What are the key properties of 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?
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 has a molecular weight of 658.97 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138625862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).