butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol

C67H70S — CID 142469832

IUPACbutane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol
SMILESC1=CC(c2ccccc2)=CCC1.C=CC1=C(/C=C\C)c2ccccc2C1(c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1C.CC/C=C(\S)c1ccc(-c2ccccc2)cc1.CCCC
InChIInChI=1S/C35H32.C16H16S.C12H12.C4H10/c1-6-13-29-30-17-9-11-19-34(30)35(31(29)7-2,32-18-10-8-15-25(32)4)33-21-20-28(23-26(33)5)27-16-12-14-24(3)22-27;1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2/h6-23H,2H2,1,3-5H3;3-12,17H,2H2,1H3;1,3-5,7-10H,2,6H2;3-4H2,1-2H3/b13-6-;16-6-;;
InChIKeyNRCBVXKGPSHWCV-XSMKBPCUSA-N
MW907.36 g/mol
LogP19.40
Rot. Bonds10

About butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol

butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol (PubChem CID 142469832) has the molecular formula C67H70S and a molecular weight of 907.36 g/mol. Its IUPAC name is butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol.

Molecular Properties

Compound Namebutane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol
PubChem CID142469832
Molecular FormulaC67H70S
Molecular Weight907.36 g/mol
Exact Mass906.52
IUPAC Namebutane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol
SMILESC1=CC(c2ccccc2)=CCC1.C=CC1=C(/C=C\C)c2ccccc2C1(c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1C.CC/C=C(\S)c1ccc(-c2ccccc2)cc1.CCCC
InChIInChI=1S/C35H32.C16H16S.C12H12.C4H10/c1-6-13-29-30-17-9-11-19-34(30)35(31(29)7-2,32-18-10-8-15-25(32)4)33-21-20-28(23-26(33)5)27-16-12-14-24(3)22-27;1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2/h6-23H,2H2,1,3-5H3;3-12,17H,2H2,1H3;1,3-5,7-10H,2,6H2;3-4H2,1-2H3/b13-6-;16-6-;;
InChIKeyNRCBVXKGPSHWCV-XSMKBPCUSA-N
XLogP19.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.36
LogP ≤ 519.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol with MolForge

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Related Compounds

butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
CID 145204048
but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 144590575
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
2',3'-bis(ethenyl)-6'-phenylspiro[fluorene-9,1'-indene]
CID 142340746
butane;3'-ethenyl-4-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];1-(4-methylcyclohexa-2,4-dien-1-yl)naphthalene;6-methyl-1,2,11,12-tetrahydrotriphenylene
CID 145204019
2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene
CID 153369703
2',3'-bis(ethenyl)-2-(4-methylphenyl)spiro[fluorene-9,1'-indene];methane
CID 143486387
2',3,3'-tris(ethenyl)-5-methyl-2-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145301502
cyclohexa-1,5-dien-1-ylbenzene;9,9-diethyl-2-methyl-7-[(2Z,4E)-4-phenylhexa-2,4-dienyl]fluorene;[(1Z,3Z)-hexa-1,3,5-trienyl]benzene
CID 144827397
4'-[4-(4-tert-butylphenyl)-2-methylphenyl]-2'-ethenyl-5'-methyl-1'-[(Z)-prop-1-enyl]spiro[1,2-dihydrofluorene-9,3'-4,5-dihydroindene]
CID 145204013
2-butan-2-yl-9,9-diphenylfluorene;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-phenylbenzene
CID 144810091

Frequently Asked Questions

What is the IUPAC name of butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol?
The IUPAC name of butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol (CID 142469832) is butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol.
What is the SMILES notation for butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol?
The canonical SMILES for butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol is C1=CC(c2ccccc2)=CCC1.C=CC1=C(/C=C\C)c2ccccc2C1(c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1C.CC/C=C(\S)c1ccc(-c2ccccc2)cc1.CCCC.
What is the InChIKey of butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol?
The InChIKey is NRCBVXKGPSHWCV-XSMKBPCUSA-N. The full InChI is InChI=1S/C35H32.C16H16S.C12H12.C4H10/c1-6-13-29-30-17-9-11-19-34(30)35(31(29)7-2,32-18-10-8-15-25(32)4)33-21-20-28(23-26(33)5)27-16-12-14-24(3)22-27;1-2-6-16(17)15-11-9-14(10-12-15)13-7-4-3-5-8-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2/h6-23H,2H2,1,3-5H3;3-12,17H,2H2,1H3;1,3-5,7-10H,2,6H2;3-4H2,1-2H3/b13-6-;16-6-;;.
What are the key properties of butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol?
butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol has a molecular weight of 907.36 g/mol, XLogP of 19.40, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol is sourced from PubChem (CID 142469832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).