6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene

C31H29NOS — CID 170545618

IUPAC6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
SMILESCC(C)Cc1cccc2c1oc1c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3sc21
InChIInChI=1S/C31H29NOS/c1-18(2)15-20-10-8-12-23-27(20)33-28-24-13-14-32-26(29(24)34-30(23)28)21-16-19-9-6-7-11-22(19)25(17-21)31(3,4)5/h6-14,16-18H,15H2,1-5H3
InChIKeyFQCXIUQOTKAQMN-UHFFFAOYSA-N
MW463.65 g/mol
LogP9.51
Rot. Bonds3

About 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene

6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene (PubChem CID 170545618) has the molecular formula C31H29NOS and a molecular weight of 463.65 g/mol. Its IUPAC name is 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene.

Molecular Properties

Compound Name6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
PubChem CID170545618
Molecular FormulaC31H29NOS
Molecular Weight463.65 g/mol
Exact Mass463.20
IUPAC Name6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
SMILESCC(C)Cc1cccc2c1oc1c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3sc21
InChIInChI=1S/C31H29NOS/c1-18(2)15-20-10-8-12-23-27(20)33-28-24-13-14-32-26(29(24)34-30(23)28)21-16-19-9-6-7-11-22(19)25(17-21)31(3,4)5/h6-14,16-18H,15H2,1-5H3
InChIKeyFQCXIUQOTKAQMN-UHFFFAOYSA-N
XLogP9.51
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene with MolForge

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Related Compounds

15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-14-(2-methylpropyl)-8-thia-5-aza-16-silatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545638
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine
CID 171718311
trimethyl-[3-[8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]silane
CID 170932025
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 172542880

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene (CID 170545618) is 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene.
What is the SMILES notation for 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The canonical SMILES for 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene is CC(C)Cc1cccc2c1oc1c3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3sc21.
What is the InChIKey of 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
The InChIKey is FQCXIUQOTKAQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NOS/c1-18(2)15-20-10-8-12-23-27(20)33-28-24-13-14-32-26(29(24)34-30(23)28)21-16-19-9-6-7-11-22(19)25(17-21)31(3,4)5/h6-14,16-18H,15H2,1-5H3.
What are the key properties of 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene?
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene has a molecular weight of 463.65 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene is sourced from PubChem (CID 170545618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).