3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole

C52H56N4O — CID 174026838

IUPAC3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC[C@@H]1CC(C2NC(C3=CC=CC4OC5C=CC(N6c7ccccc7C7CC(C8=CCCC=C8)C=CC76)=CC5C34)NC(c3ccccc3)N2)CCC1c1ccccc1
InChIInChI=1S/C52H56N4O/c1-33-30-38(24-27-40(33)35-16-7-3-8-17-35)51-53-50(36-18-9-4-10-19-36)54-52(55-51)42-21-13-23-48-49(42)44-32-39(26-29-47(44)57-48)56-45-22-12-11-20-41(45)43-31-37(25-28-46(43)56)34-14-5-2-6-15-34/h3-5,7-23,25-26,28-29,32-33,37-38,40,43-44,46-55H,2,6,24,27,30-31H2,1H3/t33-,37?,38?,40?,43?,44?,46?,47?,48?,49?,50?,51?,52?/m1/s1
InChIKeyCPIOQJJSBVNSDZ-JVCPFROXSA-N
MW753.05 g/mol
LogP10.11
Rot. Bonds6

About 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole

3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole (PubChem CID 174026838) has the molecular formula C52H56N4O and a molecular weight of 753.05 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole
PubChem CID174026838
Molecular FormulaC52H56N4O
Molecular Weight753.05 g/mol
Exact Mass752.45
IUPAC Name3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC[C@@H]1CC(C2NC(C3=CC=CC4OC5C=CC(N6c7ccccc7C7CC(C8=CCCC=C8)C=CC76)=CC5C34)NC(c3ccccc3)N2)CCC1c1ccccc1
InChIInChI=1S/C52H56N4O/c1-33-30-38(24-27-40(33)35-16-7-3-8-17-35)51-53-50(36-18-9-4-10-19-36)54-52(55-51)42-21-13-23-48-49(42)44-32-39(26-29-47(44)57-48)56-45-22-12-11-20-41(45)43-31-37(25-28-46(43)56)34-14-5-2-6-15-34/h3-5,7-23,25-26,28-29,32-33,37-38,40,43-44,46-55H,2,6,24,27,30-31H2,1H3/t33-,37?,38?,40?,43?,44?,46?,47?,48?,49?,50?,51?,52?/m1/s1
InChIKeyCPIOQJJSBVNSDZ-JVCPFROXSA-N
XLogP10.11
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole with MolForge

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Related Compounds

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CID 170065802
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
CID 134390783
9-cyclohexa-1,5-dien-1-yl-3-[(2'S)-5'-phenyl-9,9'-spirobi[1,2-dihydroxanthene]-2'-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 135159418
4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 170004680
2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
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3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
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CID 130180233
2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 145067902

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole (CID 174026838) is 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole is C[C@@H]1CC(C2NC(C3=CC=CC4OC5C=CC(N6c7ccccc7C7CC(C8=CCCC=C8)C=CC76)=CC5C34)NC(c3ccccc3)N2)CCC1c1ccccc1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole?
The InChIKey is CPIOQJJSBVNSDZ-JVCPFROXSA-N. The full InChI is InChI=1S/C52H56N4O/c1-33-30-38(24-27-40(33)35-16-7-3-8-17-35)51-53-50(36-18-9-4-10-19-36)54-52(55-51)42-21-13-23-48-49(42)44-32-39(26-29-47(44)57-48)56-45-22-12-11-20-41(45)43-31-37(25-28-46(43)56)34-14-5-2-6-15-34/h3-5,7-23,25-26,28-29,32-33,37-38,40,43-44,46-55H,2,6,24,27,30-31H2,1H3/t33-,37?,38?,40?,43?,44?,46?,47?,48?,49?,50?,51?,52?/m1/s1.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole?
3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole has a molecular weight of 753.05 g/mol, XLogP of 10.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 174026838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).