5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole

C43H32S — CID 144754245

IUPAC5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole
SMILESCc1ccc2sc3c4ccccc4ccc3c2c1.Cc1ccccc1-c1c(C)c2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/C26H20.C17H12S/c1-17-9-3-5-11-20(17)25-18(2)21-12-7-8-14-23(21)26-22-13-6-4-10-19(22)15-16-24(25)26;1-11-6-9-16-15(10-11)14-8-7-12-4-2-3-5-13(12)17(14)18-16/h3-16H,1-2H3;2-10H,1H3
InChIKeyFAYUNZCUJDGTRL-UHFFFAOYSA-N
MW580.80 g/mol
LogP12.95
Rot. Bonds1

About 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole

5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole (PubChem CID 144754245) has the molecular formula C43H32S and a molecular weight of 580.80 g/mol. Its IUPAC name is 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole
PubChem CID144754245
Molecular FormulaC43H32S
Molecular Weight580.80 g/mol
Exact Mass580.22
IUPAC Name5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole
SMILESCc1ccc2sc3c4ccccc4ccc3c2c1.Cc1ccccc1-c1c(C)c2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/C26H20.C17H12S/c1-17-9-3-5-11-20(17)25-18(2)21-12-7-8-14-23(21)26-22-13-6-4-10-19(22)15-16-24(25)26;1-11-6-9-16-15(10-11)14-8-7-12-4-2-3-5-13(12)17(14)18-16/h3-16H,1-2H3;2-10H,1H3
InChIKeyFAYUNZCUJDGTRL-UHFFFAOYSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
2-(2-butan-2-ylphenyl)naphthalene;5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene
CID 144754286
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190970
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
(8-methylnaphtho[1,2-b][1]benzothiol-6-yl)methanol
CID 13248494
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;9,23-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;8,16-dimethyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 160953017
18-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 130190884
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134909158
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole?
The IUPAC name of 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole (CID 144754245) is 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole is Cc1ccc2sc3c4ccccc4ccc3c2c1.Cc1ccccc1-c1c(C)c2ccccc2c2c1ccc1ccccc12.
What is the InChIKey of 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole?
The InChIKey is FAYUNZCUJDGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20.C17H12S/c1-17-9-3-5-11-20(17)25-18(2)21-12-7-8-14-23(21)26-22-13-6-4-10-19(22)15-16-24(25)26;1-11-6-9-16-15(10-11)14-8-7-12-4-2-3-5-13(12)17(14)18-16/h3-16H,1-2H3;2-10H,1H3.
What are the key properties of 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole?
5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole has a molecular weight of 580.80 g/mol, XLogP of 12.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 144754245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).