3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene

C58H50 — CID 123617076

IUPAC3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
SMILESC1=CC2C=CC3=C(C=CC(C4=CCCC(c5ccc6c7c(c8ccccc8c6c5)C=C(C5=CC(C6=CC8C=CC9=C(C=CCC9)C8C=C6)=CCC5)CC7)=C4)C3)C2C=C1
InChIInChI=1S/C58H50/c1-3-15-49-37(9-1)19-21-47-33-43(23-27-51(47)49)39-11-7-13-41(31-39)45-25-29-55-56-30-26-46(36-58(56)54-18-6-5-17-53(54)57(55)35-45)42-14-8-12-40(32-42)44-24-28-52-48(34-44)22-20-38-10-2-4-16-50(38)52/h1,3-6,9,11-12,15-25,27-29,31-32,34-37,43,48-49,52H,2,7-8,10,13-14,26,30,33H2
InChIKeyRQEIGBUARZIGDO-UHFFFAOYSA-N
MW747.04 g/mol
LogP14.82
Rot. Bonds4

About 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene

3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene (PubChem CID 123617076) has the molecular formula C58H50 and a molecular weight of 747.04 g/mol. Its IUPAC name is 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene.

Molecular Properties

Compound Name3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
PubChem CID123617076
Molecular FormulaC58H50
Molecular Weight747.04 g/mol
Exact Mass746.39
IUPAC Name3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
SMILESC1=CC2C=CC3=C(C=CC(C4=CCCC(c5ccc6c7c(c8ccccc8c6c5)C=C(C5=CC(C6=CC8C=CC9=C(C=CCC9)C8C=C6)=CCC5)CC7)=C4)C3)C2C=C1
InChIInChI=1S/C58H50/c1-3-15-49-37(9-1)19-21-47-33-43(23-27-51(47)49)39-11-7-13-41(31-39)45-25-29-55-56-30-26-46(36-58(56)54-18-6-5-17-53(54)57(55)35-45)42-14-8-12-40(32-42)44-24-28-52-48(34-44)22-20-38-10-2-4-16-50(38)52/h1,3-6,9,11-12,15-25,27-29,31-32,34-37,43,48-49,52H,2,7-8,10,13-14,26,30,33H2
InChIKeyRQEIGBUARZIGDO-UHFFFAOYSA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.04
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene with MolForge

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Related Compounds

10-[5-[4-[7-[3-(3,4,5,6,9,10-hexahydrophenanthren-9-yl)cyclohexa-1,3-dien-1-yl]-5,6,9,10-tetrahydrophenanthren-2-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrophenanthrene
CID 123512753
12-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-6-(1,2-dihydrophenanthren-2-yl)-3-(3,4,5,6,9,10-hexahydrophenanthren-2-yl)-1,2,4b,10,10a,10b-hexahydrochrysene
CID 91099301
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
4-[5-[6-[(6R)-7-cyclohexa-1,5-dien-1-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]isoquinoline
CID 131993040
3-(5-cyclohexa-1,5-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)-6-(3,5-diphenylphenyl)-9,10-bis(ethenyl)phenanthrene
CID 143743279
7-naphthalen-2-yl-3-phenyl-5,6-dihydrotriphenylen-2-amine
CID 88889148
5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole
CID 139570051
3-[(Z)-but-1-enyl]-6-cyclohexa-1,5-dien-1-yl-2-methyl-8-[3-(6-phenyl-11,12-dihydrobenzo[k]phenanthridin-8-yl)cyclohexa-1,3-dien-1-yl]-1,2,8a,12a-tetrahydrobenzo[k]phenanthridine
CID 129183046
9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(1,2,4b,8a-tetrahydrophenanthren-9-yl)-4a,9a-dihydroanthracene
CID 123735519
[3-(5-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]benzene
CID 123713817
2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 145447985

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene?
The IUPAC name of 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene (CID 123617076) is 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene.
What is the SMILES notation for 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene?
The canonical SMILES for 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene is C1=CC2C=CC3=C(C=CC(C4=CCCC(c5ccc6c7c(c8ccccc8c6c5)C=C(C5=CC(C6=CC8C=CC9=C(C=CCC9)C8C=C6)=CCC5)CC7)=C4)C3)C2C=C1.
What is the InChIKey of 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene?
The InChIKey is RQEIGBUARZIGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50/c1-3-15-49-37(9-1)19-21-47-33-43(23-27-51(47)49)39-11-7-13-41(31-39)45-25-29-55-56-30-26-46(36-58(56)54-18-6-5-17-53(54)57(55)35-45)42-14-8-12-40(32-42)44-24-28-52-48(34-44)22-20-38-10-2-4-16-50(38)52/h1,3-6,9,11-12,15-25,27-29,31-32,34-37,43,48-49,52H,2,7-8,10,13-14,26,30,33H2.
What are the key properties of 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene?
3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene has a molecular weight of 747.04 g/mol, XLogP of 14.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene is sourced from PubChem (CID 123617076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).