ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene

C49H60 — CID 144658599

IUPACethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene
SMILESCC.CC.CC.CC.CCc1ccccc1-c1cccc(-c2c3c(c(C4=CCC(c5ccccc5)C=C4)c4ccccc24)CCC=C3)c1C
InChIInChI=1S/C41H36.4C2H6/c1-3-29-14-7-8-17-35(29)33-22-13-23-34(28(33)2)41-38-20-11-9-18-36(38)40(37-19-10-12-21-39(37)41)32-26-24-31(25-27-32)30-15-5-4-6-16-30;4*1-2/h4-9,11-18,20-24,26-27,31H,3,10,19,25H2,1-2H3;4*1-2H3
InChIKeyTXPWCHVGLBEGSN-UHFFFAOYSA-N
MW649.02 g/mol
LogP15.24
Rot. Bonds5

About ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene

ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene (PubChem CID 144658599) has the molecular formula C49H60 and a molecular weight of 649.02 g/mol. Its IUPAC name is ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene.

Molecular Properties

Compound Nameethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene
PubChem CID144658599
Molecular FormulaC49H60
Molecular Weight649.02 g/mol
Exact Mass648.47
IUPAC Nameethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene
SMILESCC.CC.CC.CC.CCc1ccccc1-c1cccc(-c2c3c(c(C4=CCC(c5ccccc5)C=C4)c4ccccc24)CCC=C3)c1C
InChIInChI=1S/C41H36.4C2H6/c1-3-29-14-7-8-17-35(29)33-22-13-23-34(28(33)2)41-38-20-11-9-18-36(38)40(37-19-10-12-21-39(37)41)32-26-24-31(25-27-32)30-15-5-4-6-16-30;4*1-2/h4-9,11-18,20-24,26-27,31H,3,10,19,25H2,1-2H3;4*1-2H3
InChIKeyTXPWCHVGLBEGSN-UHFFFAOYSA-N
XLogP15.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-cyclohexyl-15-(4-phenylcyclohexa-1,5-dien-1-yl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17-nonaene
CID 174299395
4-[10-(5-phenyl-5,6-dihydronaphthalen-1-yl)-3,4-dihydroanthracen-9-yl]dibenzofuran
CID 145295470
ethane;(4-methylcyclohexa-2,4-dien-1-yl)benzene;2'-[4-(4-methylphenyl)phenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
CID 145204090
6-N-cyclohexa-1,3-dien-1-yl-2-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-9,10-dinaphthalen-1-yl-2-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)anthracene-2,6-diamine
CID 89152667
10-methyl-9-(4-methylphenyl)-1,2-dihydroanthracene
CID 143123986
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
CID 167044114
2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
CID 166906974
9,10-dimethyl-1,2-dihydroanthracene
CID 71409601
ethane;3-methyl-6-[10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracen-9-yl]benzene-1,2,4,5-tetrol
CID 145303263
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253
8-ethyl-1,2-dihydronaphthalene
CID 13330233

Frequently Asked Questions

What is the IUPAC name of ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene?
The IUPAC name of ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene (CID 144658599) is ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene.
What is the SMILES notation for ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene?
The canonical SMILES for ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene is CC.CC.CC.CC.CCc1ccccc1-c1cccc(-c2c3c(c(C4=CCC(c5ccccc5)C=C4)c4ccccc24)CCC=C3)c1C.
What is the InChIKey of ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene?
The InChIKey is TXPWCHVGLBEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36.4C2H6/c1-3-29-14-7-8-17-35(29)33-22-13-23-34(28(33)2)41-38-20-11-9-18-36(38)40(37-19-10-12-21-39(37)41)32-26-24-31(25-27-32)30-15-5-4-6-16-30;4*1-2/h4-9,11-18,20-24,26-27,31H,3,10,19,25H2,1-2H3;4*1-2H3.
What are the key properties of ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene?
ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene has a molecular weight of 649.02 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-[3-(2-ethylphenyl)-2-methylphenyl]-9-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroanthracene is sourced from PubChem (CID 144658599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).