benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene

C67H61Cl2NOS — CID 145430481

IUPACbenzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene
SMILESC=C(Cl)/C=C(/C)CC.C=CC.CC.Cc1cc(Cl)cc(-c2ccc3c(c2)oc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc23)c1.c1ccc2c(c1)sc1ccccc12.c1ccccc1
InChIInChI=1S/C37H24ClNO.C12H8S.C7H11Cl.C6H6.C3H6.C2H6/c1-23-17-27(19-28(38)18-23)26-12-15-32-33-20-24(13-16-36(33)40-37(32)22-26)25-11-14-31-30-9-5-6-10-34(30)39(35(31)21-25)29-7-3-2-4-8-29;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-6(2)5-7(3)8;1-2-4-6-5-3-1;1-3-2;1-2/h2-22H,1H3;1-8H;5H,3-4H2,1-2H3;1-6H;3H,1H2,2H3;1-2H3/b;;6-5-;;;
InChIKeyNPYUHXFYILDOTI-QENIEVOHSA-N
MW999.20 g/mol
LogP22.03
Rot. Bonds5

About benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene

benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene (PubChem CID 145430481) has the molecular formula C67H61Cl2NOS and a molecular weight of 999.20 g/mol. Its IUPAC name is benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene.

Molecular Properties

Compound Namebenzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene
PubChem CID145430481
Molecular FormulaC67H61Cl2NOS
Molecular Weight999.20 g/mol
Exact Mass997.39
IUPAC Namebenzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene
SMILESC=C(Cl)/C=C(/C)CC.C=CC.CC.Cc1cc(Cl)cc(-c2ccc3c(c2)oc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc23)c1.c1ccc2c(c1)sc1ccccc12.c1ccccc1
InChIInChI=1S/C37H24ClNO.C12H8S.C7H11Cl.C6H6.C3H6.C2H6/c1-23-17-27(19-28(38)18-23)26-12-15-32-33-20-24(13-16-36(33)40-37(32)22-26)25-11-14-31-30-9-5-6-10-34(30)39(35(31)21-25)29-7-3-2-4-8-29;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-6(2)5-7(3)8;1-2-4-6-5-3-1;1-3-2;1-2/h2-22H,1H3;1-8H;5H,3-4H2,1-2H3;1-6H;3H,1H2,2H3;1-2H3/b;;6-5-;;;
InChIKeyNPYUHXFYILDOTI-QENIEVOHSA-N
XLogP22.03
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.20
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene with MolForge

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Related Compounds

11-[6-(2,3,5,6-Tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 122435450
3-Dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
CID 134337714
3-Dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole
CID 134343628
6-Dibenzofuran-4-yl-9-dibenzothiophen-2-yl-2-fluorocarbazole
CID 146368869
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135461
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135572
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 157381335
9-(10-Anthracen-9-ylanthracen-9-yl)-11,11-dimethylphenanthro[1,2-b][1]benzosilole;11,11-diphenyl-9-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]phenanthro[1,2-b][1]benzosilole;11,11-diphenyl-9-[10-[10-(trifluoromethyl)anthracen-9-yl]anthracen-9-yl]phenanthro[1,2-b][1]benzosilole;9-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-11,11-diphenylphenanthro[1,2-b][1]benzosilole;9-[10-(4-octylanthracen-9-yl)anthracen-9-yl]-11,11-diphenylphenanthro[1,2-b][1]benzosilole;19-[10-(10-phenanthren-3-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;3-[10-(10-phenanthro[1,2-b][1]benzothiol-9-ylanthracen-9-yl)anthracen-9-yl]-9-phenylcarbazole
CID 157847024
8-(3,6-Difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
CID 164758794
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[2-(2-fluorocarbazol-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 169073534
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 169073634
25-(Benzenesulfonyl)-5-oxa-15-thia-25-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 162404480

Frequently Asked Questions

What is the IUPAC name of benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene?
The IUPAC name of benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene (CID 145430481) is benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene.
What is the SMILES notation for benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene?
The canonical SMILES for benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene is C=C(Cl)/C=C(/C)CC.C=CC.CC.Cc1cc(Cl)cc(-c2ccc3c(c2)oc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc23)c1.c1ccc2c(c1)sc1ccccc12.c1ccccc1.
What is the InChIKey of benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene?
The InChIKey is NPYUHXFYILDOTI-QENIEVOHSA-N. The full InChI is InChI=1S/C37H24ClNO.C12H8S.C7H11Cl.C6H6.C3H6.C2H6/c1-23-17-27(19-28(38)18-23)26-12-15-32-33-20-24(13-16-36(33)40-37(32)22-26)25-11-14-31-30-9-5-6-10-34(30)39(35(31)21-25)29-7-3-2-4-8-29;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-6(2)5-7(3)8;1-2-4-6-5-3-1;1-3-2;1-2/h2-22H,1H3;1-8H;5H,3-4H2,1-2H3;1-6H;3H,1H2,2H3;1-2H3/b;;6-5-;;;.
What are the key properties of benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene?
benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene has a molecular weight of 999.20 g/mol, XLogP of 22.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(3Z)-2-chloro-4-methylhexa-1,3-diene;2-[7-(3-chloro-5-methylphenyl)dibenzofuran-2-yl]-9-phenylcarbazole;dibenzothiophene;ethane;prop-1-ene is sourced from PubChem (CID 145430481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).