4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline

C32H27NS — CID 166852931

IUPAC4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline
SMILESCc1ccc2c(c1-c1cc(CC(C)C)c3ccccc3n1)-c1ccccc1-c1ccccc1S2
InChIInChI=1S/C32H27NS/c1-20(2)18-22-19-28(33-27-14-8-6-10-23(22)27)31-21(3)16-17-30-32(31)26-13-5-4-11-24(26)25-12-7-9-15-29(25)34-30/h4-17,19-20H,18H2,1-3H3
InChIKeyTYIMEXHTHRIWPN-UHFFFAOYSA-N
MW457.64 g/mol
LogP9.21
Rot. Bonds3

About 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline

4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline (PubChem CID 166852931) has the molecular formula C32H27NS and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline
PubChem CID166852931
Molecular FormulaC32H27NS
Molecular Weight457.64 g/mol
Exact Mass457.19
IUPAC Name4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline
SMILESCc1ccc2c(c1-c1cc(CC(C)C)c3ccccc3n1)-c1ccccc1-c1ccccc1S2
InChIInChI=1S/C32H27NS/c1-20(2)18-22-19-28(33-27-14-8-6-10-23(22)27)31-21(3)16-17-30-32(31)26-13-5-4-11-24(26)25-12-7-9-15-29(25)34-30/h4-17,19-20H,18H2,1-3H3
InChIKeyTYIMEXHTHRIWPN-UHFFFAOYSA-N
XLogP9.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline with MolForge

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Related Compounds

2-[2-(2-methylpropyl)phenyl]quinoline
CID 175803564
2-(2,6-diethylphenyl)-4-methylquinoline
CID 101498276
8-methyl-3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 59621802
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzene
CID 139907976
4-(2-methylpropyl)-2-[(E)-prop-1-enyl]quinoline
CID 167153636
bis(2-(2,3-dimethylphenyl)-3,4-bis(2-methylpropyl)quinoline);iridium(3+)
CID 175803580
4-(2-bromobutyl)-2-methylquinoline
CID 63203840
2-methyl-1-(2-phenylphenyl)naphthalene
CID 102027516
2-(4-methylquinolin-2-yl)benzenethiol
CID 136656831
2-[2-(2,5-dimethylphenyl)quinolin-4-yl]ethanamine
CID 91665334
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
trimethyl-[4-(2-methylpropyl)-6-phenanthren-1-yl-3-pyridinyl]silane
CID 156657793

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline?
The IUPAC name of 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline (CID 166852931) is 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline.
What is the SMILES notation for 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline?
The canonical SMILES for 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline is Cc1ccc2c(c1-c1cc(CC(C)C)c3ccccc3n1)-c1ccccc1-c1ccccc1S2.
What is the InChIKey of 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline?
The InChIKey is TYIMEXHTHRIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NS/c1-20(2)18-22-19-28(33-27-14-8-6-10-23(22)27)31-21(3)16-17-30-32(31)26-13-5-4-11-24(26)25-12-7-9-15-29(25)34-30/h4-17,19-20H,18H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline?
4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline has a molecular weight of 457.64 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(10-methyl-14-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-9-yl)quinoline is sourced from PubChem (CID 166852931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).