9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole

C52H55N3O — CID 163710919

IUPAC9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole
SMILESCC1CC=CC2N=C(C3CC=C4C=C3C4)N(C3=CCC(C)(c4cccc5c4C4=CC=CC(N6C7=C(CCCC7)C7CC(C8=CCCC=C8)C=CC76)C4O5)C=C3)C12
InChIInChI=1S/C52H55N3O/c1-32-11-8-17-43-49(32)54(51(53-43)38-23-21-33-29-36(38)30-33)37-25-27-52(2,28-26-37)42-16-10-20-47-48(42)40-15-9-19-46(50(40)56-47)55-44-18-7-6-14-39(44)41-31-35(22-24-45(41)55)34-12-4-3-5-13-34/h4,8-10,12-13,15-17,19-22,24-27,29,32,35,38,41,43,45-46,49-50H,3,5-7,11,14,18,23,28,30-31H2,1-2H3
InChIKeyKJDJWEYJKQQEKE-UHFFFAOYSA-N
MW738.03 g/mol
LogP11.18
Rot. Bonds5

About 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole

9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole (PubChem CID 163710919) has the molecular formula C52H55N3O and a molecular weight of 738.03 g/mol. Its IUPAC name is 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole.

Molecular Properties

Compound Name9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole
PubChem CID163710919
Molecular FormulaC52H55N3O
Molecular Weight738.03 g/mol
Exact Mass737.43
IUPAC Name9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole
SMILESCC1CC=CC2N=C(C3CC=C4C=C3C4)N(C3=CCC(C)(c4cccc5c4C4=CC=CC(N6C7=C(CCCC7)C7CC(C8=CCCC=C8)C=CC76)C4O5)C=C3)C12
InChIInChI=1S/C52H55N3O/c1-32-11-8-17-43-49(32)54(51(53-43)38-23-21-33-29-36(38)30-33)37-25-27-52(2,28-26-37)42-16-10-20-47-48(42)40-15-9-19-46(50(40)56-47)55-44-18-7-6-14-39(44)41-31-35(22-24-45(41)55)34-12-4-3-5-13-34/h4,8-10,12-13,15-17,19-22,24-27,29,32,35,38,41,43,45-46,49-50H,3,5-7,11,14,18,23,28,30-31H2,1-2H3
InChIKeyKJDJWEYJKQQEKE-UHFFFAOYSA-N
XLogP11.18
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole?
The IUPAC name of 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole (CID 163710919) is 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole.
What is the SMILES notation for 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole?
The canonical SMILES for 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole is CC1CC=CC2N=C(C3CC=C4C=C3C4)N(C3=CCC(C)(c4cccc5c4C4=CC=CC(N6C7=C(CCCC7)C7CC(C8=CCCC=C8)C=CC76)C4O5)C=C3)C12.
What is the InChIKey of 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole?
The InChIKey is KJDJWEYJKQQEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3O/c1-32-11-8-17-43-49(32)54(51(53-43)38-23-21-33-29-36(38)30-33)37-25-27-52(2,28-26-37)42-16-10-20-47-48(42)40-15-9-19-46(50(40)56-47)55-44-18-7-6-14-39(44)41-31-35(22-24-45(41)55)34-12-4-3-5-13-34/h4,8-10,12-13,15-17,19-22,24-27,29,32,35,38,41,43,45-46,49-50H,3,5-7,11,14,18,23,28,30-31H2,1-2H3.
What are the key properties of 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole?
9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole has a molecular weight of 738.03 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole is sourced from PubChem (CID 163710919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).