10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene

C39H30N2S — CID 129254882

IUPAC10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc3sccc3cc1N2c1cccc(-c2ccc3ncccc3c2)c1
InChIInChI=1S/C39H30N2S/c1-39(2,3)29-14-16-36-33(23-29)31-11-4-5-12-32(31)34-24-38-28(17-19-42-38)22-37(34)41(36)30-10-6-8-25(21-30)26-13-15-35-27(20-26)9-7-18-40-35/h4-24H,1-3H3
InChIKeyLLKBQUOOXXTNMU-UHFFFAOYSA-N
MW558.75 g/mol
LogP11.53
Rot. Bonds2

About 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene

10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene (PubChem CID 129254882) has the molecular formula C39H30N2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene.

Molecular Properties

Compound Name10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene
PubChem CID129254882
Molecular FormulaC39H30N2S
Molecular Weight558.75 g/mol
Exact Mass558.21
IUPAC Name10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc3sccc3cc1N2c1cccc(-c2ccc3ncccc3c2)c1
InChIInChI=1S/C39H30N2S/c1-39(2,3)29-14-16-36-33(23-29)31-11-4-5-12-32(31)34-24-38-28(17-19-42-38)22-37(34)41(36)30-10-6-8-25(21-30)26-13-15-35-27(20-26)9-7-18-40-35/h4-24H,1-3H3
InChIKeyLLKBQUOOXXTNMU-UHFFFAOYSA-N
XLogP11.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene?
The IUPAC name of 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene (CID 129254882) is 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene.
What is the SMILES notation for 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene?
The canonical SMILES for 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene is CC(C)(C)c1ccc2c(c1)-c1ccccc1-c1cc3sccc3cc1N2c1cccc(-c2ccc3ncccc3c2)c1.
What is the InChIKey of 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene?
The InChIKey is LLKBQUOOXXTNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2S/c1-39(2,3)29-14-16-36-33(23-29)31-11-4-5-12-32(31)34-24-38-28(17-19-42-38)22-37(34)41(36)30-10-6-8-25(21-30)26-13-15-35-27(20-26)9-7-18-40-35/h4-24H,1-3H3.
What are the key properties of 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene?
10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene has a molecular weight of 558.75 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-14-(3-quinolin-6-ylphenyl)-20-thia-14-azapentacyclo[13.7.0.02,7.08,13.017,21]docosa-1(15),2,4,6,8(13),9,11,16,18,21-decaene is sourced from PubChem (CID 129254882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).