3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene

C38H28N2S2 — CID 126704878

IUPAC3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene
SMILESCc1ccc(-c2cc3c4c(c(-c5ccc(C)cc5)cc5c4c2SC(c2ccccc2)N=5)SC(c2ccccc2)N=3)cc1
InChIInChI=1S/C38H28N2S2/c1-23-13-17-25(18-14-23)29-21-31-34-33-32(40-37(41-35(29)33)27-9-5-3-6-10-27)22-30(26-19-15-24(2)16-20-26)36(34)42-38(39-31)28-11-7-4-8-12-28/h3-22,37-38H,1-2H3
InChIKeyTUODRPXPAQXEFB-UHFFFAOYSA-N
MW576.79 g/mol
LogP9.64
Rot. Bonds4

About 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene

3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene (PubChem CID 126704878) has the molecular formula C38H28N2S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene.

Molecular Properties

Compound Name3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene
PubChem CID126704878
Molecular FormulaC38H28N2S2
Molecular Weight576.79 g/mol
Exact Mass576.17
IUPAC Name3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene
SMILESCc1ccc(-c2cc3c4c(c(-c5ccc(C)cc5)cc5c4c2SC(c2ccccc2)N=5)SC(c2ccccc2)N=3)cc1
InChIInChI=1S/C38H28N2S2/c1-23-13-17-25(18-14-23)29-21-31-34-33-32(40-37(41-35(29)33)27-9-5-3-6-10-27)22-30(26-19-15-24(2)16-20-26)36(34)42-38(39-31)28-11-7-4-8-12-28/h3-22,37-38H,1-2H3
InChIKeyTUODRPXPAQXEFB-UHFFFAOYSA-N
XLogP9.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene?
The IUPAC name of 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene (CID 126704878) is 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene.
What is the SMILES notation for 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene?
The canonical SMILES for 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene is Cc1ccc(-c2cc3c4c(c(-c5ccc(C)cc5)cc5c4c2SC(c2ccccc2)N=5)SC(c2ccccc2)N=3)cc1.
What is the InChIKey of 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene?
The InChIKey is TUODRPXPAQXEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S2/c1-23-13-17-25(18-14-23)29-21-31-34-33-32(40-37(41-35(29)33)27-9-5-3-6-10-27)22-30(26-19-15-24(2)16-20-26)36(34)42-38(39-31)28-11-7-4-8-12-28/h3-22,37-38H,1-2H3.
What are the key properties of 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene?
3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene has a molecular weight of 576.79 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(4-methylphenyl)-6,13-diphenyl-5,12-dithia-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15)-hexaene is sourced from PubChem (CID 126704878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).