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

C60H54 — CID 91099301

IUPAC12-(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
SMILESC1=CCC2C(=C1)C(C1C=Cc3c(ccc4ccccc34)C1)=CC1C3=C(CCC(C4=CC5=C(CC4)C4=C(C=CCC4)CC5)=C3)C(C3C=CC4=C(C=CC5C=CC=CC45)C3)=CC12
InChIInChI=1S/C60H54/c1-4-12-47-37(9-1)17-20-42-31-40(23-27-50(42)47)41-24-30-55-57(46-26-29-52-44(33-46)22-19-39-11-3-6-14-49(39)52)35-59-54-16-8-7-15-53(54)56(36-60(59)58(55)34-41)45-25-28-51-43(32-45)21-18-38-10-2-5-13-48(38)51/h1-3,5-11,13-15,18-19,21-22,25-26,28-29,31,34-36,39,45-46,49,54,59-60H,4,12,16-17,20,23-24,27,30,32-33H2
InChIKeyOPTALVSAEULTSF-UHFFFAOYSA-N
MW775.09 g/mol
LogP14.92
Rot. Bonds3

About 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

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 (PubChem CID 91099301) has the molecular formula C60H54 and a molecular weight of 775.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID91099301
Molecular FormulaC60H54
Molecular Weight775.09 g/mol
Exact Mass774.42
IUPAC Name12-(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
SMILESC1=CCC2C(=C1)C(C1C=Cc3c(ccc4ccccc34)C1)=CC1C3=C(CCC(C4=CC5=C(CC4)C4=C(C=CCC4)CC5)=C3)C(C3C=CC4=C(C=CC5C=CC=CC45)C3)=CC12
InChIInChI=1S/C60H54/c1-4-12-47-37(9-1)17-20-42-31-40(23-27-50(42)47)41-24-30-55-57(46-26-29-52-44(33-46)22-19-39-11-3-6-14-49(39)52)35-59-54-16-8-7-15-53(54)56(36-60(59)58(55)34-41)45-25-28-51-43(32-45)21-18-38-10-2-5-13-48(38)51/h1-3,5-11,13-15,18-19,21-22,25-26,28-29,31,34-36,39,45-46,49,54,59-60H,4,12,16-17,20,23-24,27,30,32-33H2
InChIKeyOPTALVSAEULTSF-UHFFFAOYSA-N
XLogP14.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.09
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
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
1,2-dihydrophenanthrene;methane
CID 142233557
3-[6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-12-(2-methylcyclohexa-2,4-dien-1-yl)-3,4,5,6,6a,7,11,12-octahydrochrysen-2-yl]-6-(2-methylcyclohexa-1,5-dien-1-yl)-12-(2-methylphenyl)-1,2,4b,7,8,10b-hexahydrochrysene
CID 91507664
CID 175958969
CID 175958969
3-[9-(8b,12a-dihydrotriphenylen-2-yl)-1,2,4b,10b-tetrahydrochrysen-3-yl]-4,4a-dihydrochrysene
CID 123477738
(5Z,7Z,9Z,11Z)-12-[(1Z,3Z,5Z,7Z)-8-[(1Z,3Z,5Z,7E)-cyclodeca-1,3,5,7-tetraen-1-yl]cyclodeca-1,3,5,7-tetraen-1-yl]-5-naphthalen-1-yl-4a,12a-dihydrobenzo[10]annulene
CID 140656633
2-(4-methoxyphenyl)-1,2-dihydrophenanthrene
CID 174873984
10-(4a,9a-dihydrocarbazol-9-yl)-5-[5-[4-(1,2-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-3,4,10,10a,11,11a-hexahydrobenzo[b]carbazole
CID 139570034
(5Z,7Z,9Z,11Z)-5-(4a,8a-dihydronaphthalen-1-yl)-12-[(3Z,5Z,7Z)-8-[(3Z,5Z,7E)-cyclodeca-1,3,5,7-tetraen-1-yl]cyclodeca-1,3,5,7-tetraen-1-yl]-4a,12a-dihydrobenzo[10]annulene;2,3-bis(ethenyl)-1-[(3Z)-3-[6-methylidene-3-(1,2,5,6-tetrahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-4-naphthalen-1-ylnaphthalene;6-[4-[2,3-bis(ethenyl)-4-naphthalen-1-ylnaphthalen-1-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]-3,4-dihydrobenzo[10]annulene;1-[7-(5,6-dihydronaphthalen-2-yl)naphthalen-2-yl]-2,3-bis(ethenyl)naphthalene;3-[1-(2-ethenylphenyl)ethenyl]-1,2,5,6-tetrahydronaphthalene;9-naphthalen-1-yl-10-(4-naphthalen-2-yl-2,3-dihydronaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(7-phenyl-7,8-dihydronaphthalen-2-yl)anthracene
CID 157208293
12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene
CID 91058968
29-cyclohexa-1,5-dien-1-yl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123910999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC2C(=C1)C(C1C=Cc3c(ccc4ccccc34)C1)=CC1C3=C(CCC(C4=CC5=C(CC4)C4=C(C=CCC4)CC5)=C3)C(C3C=CC4=C(C=CC5C=CC=CC45)C3)=CC12.
What is the InChIKey of 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?
The InChIKey is OPTALVSAEULTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54/c1-4-12-47-37(9-1)17-20-42-31-40(23-27-50(42)47)41-24-30-55-57(46-26-29-52-44(33-46)22-19-39-11-3-6-14-49(39)52)35-59-54-16-8-7-15-53(54)56(36-60(59)58(55)34-41)45-25-28-51-43(32-45)21-18-38-10-2-5-13-48(38)51/h1-3,5-11,13-15,18-19,21-22,25-26,28-29,31,34-36,39,45-46,49,54,59-60H,4,12,16-17,20,23-24,27,30,32-33H2.
What are the key properties of 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?
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 has a molecular weight of 775.09 g/mol, XLogP of 14.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91099301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).