12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene

C38H40 — CID 91230153

IUPAC12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
SMILESCC(C)(C)C1=CCC(c2ccc(C(C)(C)C)cc2C2=Cc3c(ccc4ccccc34)C3C=CC=CC23)C=C1
InChIInChI=1S/C38H40/c1-37(2,3)27-18-15-26(16-19-27)30-22-20-28(38(4,5)6)23-34(30)36-24-35-29-12-8-7-11-25(29)17-21-33(35)31-13-9-10-14-32(31)36/h7-15,17-24,26,31-32H,16H2,1-6H3
InChIKeyYTUOSROXBSVXRC-UHFFFAOYSA-N
MW496.74 g/mol
LogP10.53
Rot. Bonds2

About 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene

12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene (PubChem CID 91230153) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene.

Molecular Properties

Compound Name12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
PubChem CID91230153
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Name12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene
SMILESCC(C)(C)C1=CCC(c2ccc(C(C)(C)C)cc2C2=Cc3c(ccc4ccccc34)C3C=CC=CC23)C=C1
InChIInChI=1S/C38H40/c1-37(2,3)27-18-15-26(16-19-27)30-22-20-28(38(4,5)6)23-34(30)36-24-35-29-12-8-7-11-25(29)17-21-33(35)31-13-9-10-14-32(31)36/h7-15,17-24,26,31-32H,16H2,1-6H3
InChIKeyYTUOSROXBSVXRC-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-24-(4-tert-butylcyclohexa-2,4-dien-1-yl)-3,10,17-tris(4-tert-butylphenyl)octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 145474435
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747
9-[3-[4-(4-tert-butylcyclohexa-2,4-dien-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 129018600
N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine
CID 137397980
(3R)-3-[2-[(3R)-3H-cyclopenta[a]naphthalen-3-yl]propan-2-yl]-3H-cyclopenta[a]naphthalene
CID 101485883
8-benzyl-5-phenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(27),2,4,6,8,10,12,14,17(26),18,20,22,24-tridecaene
CID 91215995
tert-butylbenzene;tert-butylcyclopropane;1-tert-butylnaphthalene;2-tert-butylnaphthalene;ethane
CID 158112502
28-(3-tert-butylphenyl)-3,14-di(propan-2-yl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20(29),21,23,25,30-hexadecaene
CID 143938272
CID 142750810
CID 142750810
6-N-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-1-yl-2-N,2-N,6-N-trinaphthalen-2-yl-10-phenylanthracene-2,6-diamine
CID 89061049
2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene
CID 58435343
1,7-ditert-butylnaphthalene
CID 59350345

Frequently Asked Questions

What is the IUPAC name of 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene?
The IUPAC name of 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene (CID 91230153) is 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene.
What is the SMILES notation for 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene?
The canonical SMILES for 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene is CC(C)(C)C1=CCC(c2ccc(C(C)(C)C)cc2C2=Cc3c(ccc4ccccc34)C3C=CC=CC23)C=C1.
What is the InChIKey of 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene?
The InChIKey is YTUOSROXBSVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-37(2,3)27-18-15-26(16-19-27)30-22-20-28(38(4,5)6)23-34(30)36-24-35-29-12-8-7-11-25(29)17-21-33(35)31-13-9-10-14-32(31)36/h7-15,17-24,26,31-32H,16H2,1-6H3.
What are the key properties of 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene?
12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene has a molecular weight of 496.74 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-tert-butyl-2-(4-tert-butylcyclohexa-2,4-dien-1-yl)phenyl]-4a,12a-dihydrochrysene is sourced from PubChem (CID 91230153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).