5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

C38H42N4S — CID 59793427

IUPAC5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5cc6c7c(c5)CCCN7CCC6)sc(-c5cc6c7c(c5)CCCN7CCC6)c4nc31)C2(C)C
InChIInChI=1S/C38H42N4S/c1-37(2)28-12-13-38(37,3)36-29(28)39-30-31(40-36)35(27-20-24-10-6-16-42-17-7-11-25(21-27)33(24)42)43-34(30)26-18-22-8-4-14-41-15-5-9-23(19-26)32(22)41/h18-21,28H,4-17H2,1-3H3
InChIKeyGERBZBPGRZWECZ-UHFFFAOYSA-N
MW586.85 g/mol
LogP8.60
Rot. Bonds2

About 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (PubChem CID 59793427) has the molecular formula C38H42N4S and a molecular weight of 586.85 g/mol. Its IUPAC name is 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
PubChem CID59793427
Molecular FormulaC38H42N4S
Molecular Weight586.85 g/mol
Exact Mass586.31
IUPAC Name5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5cc6c7c(c5)CCCN7CCC6)sc(-c5cc6c7c(c5)CCCN7CCC6)c4nc31)C2(C)C
InChIInChI=1S/C38H42N4S/c1-37(2)28-12-13-38(37,3)36-29(28)39-30-31(40-36)35(27-20-24-10-6-16-42-17-7-11-25(21-27)33(24)42)43-34(30)26-18-22-8-4-14-41-15-5-9-23(19-26)32(22)41/h18-21,28H,4-17H2,1-3H3
InChIKeyGERBZBPGRZWECZ-UHFFFAOYSA-N
XLogP8.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The IUPAC name of 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (CID 59793427) is 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.
What is the SMILES notation for 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The canonical SMILES for 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is CC12CCC(c3nc4c(-c5cc6c7c(c5)CCCN7CCC6)sc(-c5cc6c7c(c5)CCCN7CCC6)c4nc31)C2(C)C.
What is the InChIKey of 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The InChIKey is GERBZBPGRZWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4S/c1-37(2)28-12-13-38(37,3)36-29(28)39-30-31(40-36)35(27-20-24-10-6-16-42-17-7-11-25(21-27)33(24)42)43-34(30)26-18-22-8-4-14-41-15-5-9-23(19-26)32(22)41/h18-21,28H,4-17H2,1-3H3.
What are the key properties of 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene has a molecular weight of 586.85 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is sourced from PubChem (CID 59793427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).