1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

C38H32N2S3 — CID 59793426

IUPAC1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc(Sc6ccccc6)cc5)sc(-c5ccc(Sc6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C38H32N2S3/c1-37(2)30-22-23-38(37,3)36-31(30)39-32-33(40-36)35(25-16-20-29(21-17-25)42-27-12-8-5-9-13-27)43-34(32)24-14-18-28(19-15-24)41-26-10-6-4-7-11-26/h4-21,30H,22-23H2,1-3H3
InChIKeyNXKRVCALTJTZCQ-UHFFFAOYSA-N
MW612.89 g/mol
LogP11.50
Rot. Bonds6

About 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene

1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (PubChem CID 59793426) has the molecular formula C38H32N2S3 and a molecular weight of 612.89 g/mol. Its IUPAC name is 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.

Molecular Properties

Compound Name1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
PubChem CID59793426
Molecular FormulaC38H32N2S3
Molecular Weight612.89 g/mol
Exact Mass612.17
IUPAC Name1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene
SMILESCC12CCC(c3nc4c(-c5ccc(Sc6ccccc6)cc5)sc(-c5ccc(Sc6ccccc6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C38H32N2S3/c1-37(2)30-22-23-38(37,3)36-31(30)39-32-33(40-36)35(25-16-20-29(21-17-25)42-27-12-8-5-9-13-27)43-34(32)24-14-18-28(19-15-24)41-26-10-6-4-7-11-26/h4-21,30H,22-23H2,1-3H3
InChIKeyNXKRVCALTJTZCQ-UHFFFAOYSA-N
XLogP11.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-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 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The IUPAC name of 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene (CID 59793426) is 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene.
What is the SMILES notation for 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The canonical SMILES for 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is CC12CCC(c3nc4c(-c5ccc(Sc6ccccc6)cc5)sc(-c5ccc(Sc6ccccc6)cc5)c4nc31)C2(C)C.
What is the InChIKey of 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
The InChIKey is NXKRVCALTJTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2S3/c1-37(2)30-22-23-38(37,3)36-31(30)39-32-33(40-36)35(25-16-20-29(21-17-25)42-27-12-8-5-9-13-27)43-34(32)24-14-18-28(19-15-24)41-26-10-6-4-7-11-26/h4-21,30H,22-23H2,1-3H3.
What are the key properties of 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene?
1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene has a molecular weight of 612.89 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14,14-trimethyl-5,7-bis(4-phenylsulfanylphenyl)-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraene is sourced from PubChem (CID 59793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).