butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene

C71H83N — CID 162362891

IUPACbutane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene
SMILESC=C.CCC(C)C.CCCC.CCc1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1.Cc1ccc(-c2c(-c3ccccc3)cccc2C2CCC2)c(C)c1.Cc1ccccc1
InChIInChI=1S/C29H25N.C24H24.C7H8.C5H12.C4H10.C2H4/c1-4-19-10-9-11-20(16-19)30-27-15-8-6-13-22(27)24-17-23-21-12-5-7-14-25(21)29(2,3)26(23)18-28(24)30;1-17-14-15-21(18(2)16-17)24-22(19-8-4-3-5-9-19)12-7-13-23(24)20-10-6-11-20;1-7-5-3-2-4-6-7;1-4-5(2)3;1-3-4-2;1-2/h5-18H,4H2,1-3H3;3-5,7-9,12-16,20H,6,10-11H2,1-2H3;2-6H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H2
InChIKeyVCBFSGUOGACZHG-UHFFFAOYSA-N
MW950.45 g/mol
LogP21.21
Rot. Bonds7

About butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene

butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene (PubChem CID 162362891) has the molecular formula C71H83N and a molecular weight of 950.45 g/mol. Its IUPAC name is butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene.

Molecular Properties

Compound Namebutane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene
PubChem CID162362891
Molecular FormulaC71H83N
Molecular Weight950.45 g/mol
Exact Mass949.65
IUPAC Namebutane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene
SMILESC=C.CCC(C)C.CCCC.CCc1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1.Cc1ccc(-c2c(-c3ccccc3)cccc2C2CCC2)c(C)c1.Cc1ccccc1
InChIInChI=1S/C29H25N.C24H24.C7H8.C5H12.C4H10.C2H4/c1-4-19-10-9-11-20(16-19)30-27-15-8-6-13-22(27)24-17-23-21-12-5-7-14-25(21)29(2,3)26(23)18-28(24)30;1-17-14-15-21(18(2)16-17)24-22(19-8-4-3-5-9-19)12-7-13-23(24)20-10-6-11-20;1-7-5-3-2-4-6-7;1-4-5(2)3;1-3-4-2;1-2/h5-18H,4H2,1-3H3;3-5,7-9,12-16,20H,6,10-11H2,1-2H3;2-6H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H2
InChIKeyVCBFSGUOGACZHG-UHFFFAOYSA-N
XLogP21.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.45
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(9-benzyl-9H-fluoren-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123174103
5-[3-(9,9-dimethyl-5-phenylfluoren-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 138714663
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
7,7-dimethyl-5-(7,9,9-trimethylfluoren-2-yl)indeno[2,1-b]carbazole
CID 118214461
10-(2-cyclobutylphenyl)-5-[4-(4-cyclobutylphenyl)phenyl]-7,7,9-trimethylindeno[2,1-b]carbazole
CID 145018290
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3-methylphenyl)carbazole
CID 145340655
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276
7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(2,4,6-trimethylphenyl)indeno[2,1-b]carbazole
CID 118013987
5-(3-carbazol-9-yl-4-phenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 126592248
N,N-bis(4-tert-butylphenyl)-4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)aniline;N-[4-[5-(4-cyclohexylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]-4-ethenyl-N-(4-ethenylphenyl)aniline;4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-3-methyl-N,N-diphenylaniline;N-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]-3-methyl-N-(3-methylphenyl)aniline;N-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]-3-methyl-N-phenylaniline;7,7-dimethyl-5-phenyl-2-[9-(3-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 160682524

Frequently Asked Questions

What is the IUPAC name of butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene?
The IUPAC name of butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene (CID 162362891) is butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene.
What is the SMILES notation for butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene?
The canonical SMILES for butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene is C=C.CCC(C)C.CCCC.CCc1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1.Cc1ccc(-c2c(-c3ccccc3)cccc2C2CCC2)c(C)c1.Cc1ccccc1.
What is the InChIKey of butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene?
The InChIKey is VCBFSGUOGACZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N.C24H24.C7H8.C5H12.C4H10.C2H4/c1-4-19-10-9-11-20(16-19)30-27-15-8-6-13-22(27)24-17-23-21-12-5-7-14-25(21)29(2,3)26(23)18-28(24)30;1-17-14-15-21(18(2)16-17)24-22(19-8-4-3-5-9-19)12-7-13-23(24)20-10-6-11-20;1-7-5-3-2-4-6-7;1-4-5(2)3;1-3-4-2;1-2/h5-18H,4H2,1-3H3;3-5,7-9,12-16,20H,6,10-11H2,1-2H3;2-6H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H2.
What are the key properties of butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene?
butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene has a molecular weight of 950.45 g/mol, XLogP of 21.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-cyclobutyl-2-(2,4-dimethylphenyl)-3-phenylbenzene;ethene;5-(3-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazole;2-methylbutane;toluene is sourced from PubChem (CID 162362891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).