10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C34H35NS — CID 168732843

IUPAC10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3
InChIInChI=1S/C34H35NS/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7/h8-17H,18-19H2,1-7H3
InChIKeyXBWJJSSEZUEAAQ-UHFFFAOYSA-N
MW489.73 g/mol
LogP10.16
Rot. Bonds2

About 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732843) has the molecular formula C34H35NS and a molecular weight of 489.73 g/mol. Its IUPAC name is 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
PubChem CID168732843
Molecular FormulaC34H35NS
Molecular Weight489.73 g/mol
Exact Mass489.25
IUPAC Name10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3
InChIInChI=1S/C34H35NS/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7/h8-17H,18-19H2,1-7H3
InChIKeyXBWJJSSEZUEAAQ-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_3', 'substructure': 'N/A'}

Analyze 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

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
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
23-deuterio-10,16-bis(2,2-dimethylpropyl)-6-methyl-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 170658449
CID 168732842
CID 168732842
[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
CID 168733176
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732966
4,21-bis(2,2-dimethylpropyl)-19,23-dioxa-12-azahexacyclo[11.10.1.03,8.09,24.014,22.016,20]tetracosa-1,3,5,7,9(24),10,12,14(22),15,17,20-undecaene
CID 170658776
16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732771
16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-propan-2-yl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
CID 168732471
CID 170658526
CID 170658526
16-(2,2-dimethylpropyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733652

Frequently Asked Questions

What is the IUPAC name of 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732843) is 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3.
What is the InChIKey of 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The InChIKey is XBWJJSSEZUEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NS/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7/h8-17H,18-19H2,1-7H3.
What are the key properties of 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),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 10,16-bis(2,2-dimethylpropyl)-6-methyl-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).