16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene

C43H33NS — CID 144705198

IUPAC16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene
SMILESCc1cccc2ccccc12.Cc1ccccc1-c1ccc2c3c4c(ccc3n(-c3ccccc3)c2c1C)sc1ccccc14
InChIInChI=1S/C32H23NS.C11H10/c1-20-10-6-7-13-23(20)24-16-17-26-30-27(33(32(26)21(24)2)22-11-4-3-5-12-22)18-19-29-31(30)25-14-8-9-15-28(25)34-29;1-9-5-4-7-10-6-2-3-8-11(9)10/h3-19H,1-2H3;2-8H,1H3
InChIKeyJCVRWSHRBSZMDF-UHFFFAOYSA-N
MW595.81 g/mol
LogP12.58
Rot. Bonds2

About 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene

16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene (PubChem CID 144705198) has the molecular formula C43H33NS and a molecular weight of 595.81 g/mol. Its IUPAC name is 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene.

Molecular Properties

Compound Name16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene
PubChem CID144705198
Molecular FormulaC43H33NS
Molecular Weight595.81 g/mol
Exact Mass595.23
IUPAC Name16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene
SMILESCc1cccc2ccccc12.Cc1ccccc1-c1ccc2c3c4c(ccc3n(-c3ccccc3)c2c1C)sc1ccccc14
InChIInChI=1S/C32H23NS.C11H10/c1-20-10-6-7-13-23(20)24-16-17-26-30-27(33(32(26)21(24)2)22-11-4-3-5-12-22)18-19-29-31(30)25-14-8-9-15-28(25)34-29;1-9-5-4-7-10-6-2-3-8-11(9)10/h3-19H,1-2H3;2-8H,1H3
InChIKeyJCVRWSHRBSZMDF-UHFFFAOYSA-N
XLogP12.58
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene with MolForge

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Related Compounds

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CID 144705008
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
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23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
21-[4-(4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-4-yl)phenyl]-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 118565153
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
CID 171745749

Frequently Asked Questions

What is the IUPAC name of 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene?
The IUPAC name of 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene (CID 144705198) is 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene.
What is the SMILES notation for 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene?
The canonical SMILES for 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene is Cc1cccc2ccccc12.Cc1ccccc1-c1ccc2c3c4c(ccc3n(-c3ccccc3)c2c1C)sc1ccccc14.
What is the InChIKey of 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene?
The InChIKey is JCVRWSHRBSZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NS.C11H10/c1-20-10-6-7-13-23(20)24-16-17-26-30-27(33(32(26)21(24)2)22-11-4-3-5-12-22)18-19-29-31(30)25-14-8-9-15-28(25)34-29;1-9-5-4-7-10-6-2-3-8-11(9)10/h3-19H,1-2H3;2-8H,1H3.
What are the key properties of 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene?
16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene has a molecular weight of 595.81 g/mol, XLogP of 12.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene is sourced from PubChem (CID 144705198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).