10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C30H33NS — CID 166496693

IUPAC10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)S3
InChIInChI=1S/C30H33NS/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7/h8-15H,16-17H2,1-7H3
InChIKeyJZUKUBFXKJUNQQ-UHFFFAOYSA-N
MW439.67 g/mol
LogP9.01
Rot. Bonds2

About 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 166496693) has the molecular formula C30H33NS and a molecular weight of 439.67 g/mol. Its IUPAC name is 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

Compound Name10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
PubChem CID166496693
Molecular FormulaC30H33NS
Molecular Weight439.67 g/mol
Exact Mass439.23
IUPAC Name10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)S3
InChIInChI=1S/C30H33NS/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7/h8-15H,16-17H2,1-7H3
InChIKeyJZUKUBFXKJUNQQ-UHFFFAOYSA-N
XLogP9.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The IUPAC name of 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 166496693) is 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.
What is the SMILES notation for 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The canonical SMILES for 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)S3.
What is the InChIKey of 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
The InChIKey is JZUKUBFXKJUNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NS/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7/h8-15H,16-17H2,1-7H3.
What are the key properties of 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?
10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 439.67 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15-bis(2,2-dimethylpropyl)-6-methyl-12-thia-20-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 166496693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).