ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene

C42H52O — CID 123566536

IUPACethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene
SMILESCC.CC.CC.CC.Cc1ccc(Cc2c(C)c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/C34H28O.4C2H6/c1-24-17-19-26(20-18-24)23-32-25(2)33-31(29-15-9-10-16-30(29)32)21-22-34(35-33,27-11-5-3-6-12-27)28-13-7-4-8-14-28;4*1-2/h3-22H,23H2,1-2H3;4*1-2H3
InChIKeyJZEVIXNMWZQQGS-UHFFFAOYSA-N
MW572.88 g/mol
LogP12.50
Rot. Bonds4

About ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene

ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene (PubChem CID 123566536) has the molecular formula C42H52O and a molecular weight of 572.88 g/mol. Its IUPAC name is ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene.

Molecular Properties

Compound Nameethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene
PubChem CID123566536
Molecular FormulaC42H52O
Molecular Weight572.88 g/mol
Exact Mass572.40
IUPAC Nameethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene
SMILESCC.CC.CC.CC.Cc1ccc(Cc2c(C)c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/C34H28O.4C2H6/c1-24-17-19-26(20-18-24)23-32-25(2)33-31(29-15-9-10-16-30(29)32)21-22-34(35-33,27-11-5-3-6-12-27)28-13-7-4-8-14-28;4*1-2/h3-22H,23H2,1-2H3;4*1-2H3
InChIKeyJZEVIXNMWZQQGS-UHFFFAOYSA-N
XLogP12.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 11510781
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
CID 18316931
11,11-diphenyl-12-oxahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8(13),9,20,22,24-nonaene
CID 142812206
7-methoxy-3,3-diphenylbenzo[f]chromene
CID 18954870
10,18-dimethyl-5,5-diphenyl-21-propyl-6-oxa-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 177070668
9-[(4-methylphenyl)methyl]acridine;hydrochloride
CID 90679776
4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 58184552
6-bromo-7,8-dimethyl-2,2-diphenylchromene
CID 24764092
methyl 6-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxy-2-(4-methylphenyl)-2-phenylbenzo[h]chromene-5-carboxylate
CID 158941285

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene?
The IUPAC name of ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene (CID 123566536) is ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene.
What is the SMILES notation for ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene?
The canonical SMILES for ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene is CC.CC.CC.CC.Cc1ccc(Cc2c(C)c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)cc1.
What is the InChIKey of ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene?
The InChIKey is JZEVIXNMWZQQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O.4C2H6/c1-24-17-19-26(20-18-24)23-32-25(2)33-31(29-15-9-10-16-30(29)32)21-22-34(35-33,27-11-5-3-6-12-27)28-13-7-4-8-14-28;4*1-2/h3-22H,23H2,1-2H3;4*1-2H3.
What are the key properties of ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene?
ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene has a molecular weight of 572.88 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-6-[(4-methylphenyl)methyl]-3,3-diphenylbenzo[f]chromene is sourced from PubChem (CID 123566536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).