10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

C34H35NS — CID 170658969

IUPAC10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc4cc(CC(C)(C)C)ccc4c(c12)S3
InChIInChI=1S/C34H35NS/c1-20-8-10-25-23(14-20)17-27-30-29-22(12-13-35-30)16-24-15-21(18-33(2,3)4)9-11-26(24)32(29)36-31(27)28(25)19-34(5,6)7/h8-17H,18-19H2,1-7H3
InChIKeyZMBUJCXNWRZDEZ-UHFFFAOYSA-N
MW489.73 g/mol
LogP10.16
Rot. Bonds2

About 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 170658969) has the molecular formula C34H35NS and a molecular weight of 489.73 g/mol. Its IUPAC name is 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

Compound Name10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
PubChem CID170658969
Molecular FormulaC34H35NS
Molecular Weight489.73 g/mol
Exact Mass489.25
IUPAC Name10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc4cc(CC(C)(C)C)ccc4c(c12)S3
InChIInChI=1S/C34H35NS/c1-20-8-10-25-23(14-20)17-27-30-29-22(12-13-35-30)16-24-15-21(18-33(2,3)4)9-11-26(24)32(29)36-31(27)28(25)19-34(5,6)7/h8-17H,18-19H2,1-7H3
InChIKeyZMBUJCXNWRZDEZ-UHFFFAOYSA-N
XLogP10.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The IUPAC name of 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (CID 170658969) is 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.
What is the SMILES notation for 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The canonical SMILES for 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2cc4cc(CC(C)(C)C)ccc4c(c12)S3.
What is the InChIKey of 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
The InChIKey is ZMBUJCXNWRZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NS/c1-20-8-10-25-23(14-20)17-27-30-29-22(12-13-35-30)16-24-15-21(18-33(2,3)4)9-11-26(24)32(29)36-31(27)28(25)19-34(5,6)7/h8-17H,18-19H2,1-7H3.
What are the key properties of 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?
10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 489.73 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 170658969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).