(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene

C68H67NS — CID 145354587

IUPAC(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene
SMILESC/C=C\C.CC.CC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3(C)C)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1cccc2c3cccc4c5ccccc5n(c12)c43
InChIInChI=1S/C22H20.C19H13N.C19H14S.C4H8.2C2H6/c1-15-8-10-16(11-9-15)17-12-13-21-19(14-17)18-6-4-5-7-20(18)22(21,2)3;1-12-6-4-8-15-16-10-5-9-14-13-7-2-3-11-17(13)20(18(12)15)19(14)16;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-3-4-2;2*1-2/h4-14H,1-3H3;2-11H,1H3;2-12H,1H3;3-4H,1-2H3;2*1-2H3/b;;;4-3-;;
InChIKeyNNOADCWJEIRISY-GEXGBVTMSA-N
MW930.36 g/mol
LogP20.78
Rot. Bonds2

About (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene

(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene (PubChem CID 145354587) has the molecular formula C68H67NS and a molecular weight of 930.36 g/mol. Its IUPAC name is (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene.

Molecular Properties

Compound Name(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene
PubChem CID145354587
Molecular FormulaC68H67NS
Molecular Weight930.36 g/mol
Exact Mass929.50
IUPAC Name(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene
SMILESC/C=C\C.CC.CC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3(C)C)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1cccc2c3cccc4c5ccccc5n(c12)c43
InChIInChI=1S/C22H20.C19H13N.C19H14S.C4H8.2C2H6/c1-15-8-10-16(11-9-15)17-12-13-21-19(14-17)18-6-4-5-7-20(18)22(21,2)3;1-12-6-4-8-15-16-10-5-9-14-13-7-2-3-11-17(13)20(18(12)15)19(14)16;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-3-4-2;2*1-2/h4-14H,1-3H3;2-11H,1H3;2-12H,1H3;3-4H,1-2H3;2*1-2H3/b;;;4-3-;;
InChIKeyNNOADCWJEIRISY-GEXGBVTMSA-N
XLogP20.78
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.36
LogP ≤ 520.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene with MolForge

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Related Compounds

(Z)-but-2-ene;16-(9,9-dimethylfluoren-3-yl)-6-methyl-7-(2-methylphenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 142323849
24-(9,9'-spirobi[fluorene]-3-yl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574831
6,19-bis(9,9-dimethylfluoren-3-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4(9),5,7,10(28),11,13,17(22),18,20,23(27),24-tridecaene
CID 176726732
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
9,9-dimethyl-3-[3-[4-(4-methylphenyl)phenyl]phenyl]fluorene
CID 156827523
7-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-[1]benzothiolo[2,3-b]carbazole
CID 118503125

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene?
The IUPAC name of (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene (CID 145354587) is (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene.
What is the SMILES notation for (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene?
The canonical SMILES for (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene is C/C=C\C.CC.CC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3(C)C)cc1.Cc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.Cc1cccc2c3cccc4c5ccccc5n(c12)c43.
What is the InChIKey of (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene?
The InChIKey is NNOADCWJEIRISY-GEXGBVTMSA-N. The full InChI is InChI=1S/C22H20.C19H13N.C19H14S.C4H8.2C2H6/c1-15-8-10-16(11-9-15)17-12-13-21-19(14-17)18-6-4-5-7-20(18)22(21,2)3;1-12-6-4-8-15-16-10-5-9-14-13-7-2-3-11-17(13)20(18(12)15)19(14)16;1-13-6-8-14(9-7-13)15-10-11-19-17(12-15)16-4-2-3-5-18(16)20-19;1-3-4-2;2*1-2/h4-14H,1-3H3;2-11H,1H3;2-12H,1H3;3-4H,1-2H3;2*1-2H3/b;;;4-3-;;.
What are the key properties of (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene?
(Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene has a molecular weight of 930.36 g/mol, XLogP of 20.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;9,9-dimethyl-3-(4-methylphenyl)fluorene;ethane;3-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;2-(4-methylphenyl)dibenzothiophene is sourced from PubChem (CID 145354587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).