2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

C41H29N3S — CID 129054520

IUPAC2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3cccc(-c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C41H29N3S/c1-3-10-27(11-4-1)39-42-40(28-12-5-2-6-13-28)44-41(43-39)32-15-9-14-29(25-32)30-20-22-33-31(24-30)19-18-26-21-23-36-38(37(26)33)34-16-7-8-17-35(34)45-36/h1-25,39-40,42H,(H,43,44)
InChIKeyCDHQLRVODOTHHW-UHFFFAOYSA-N
MW595.77 g/mol
LogP10.36
Rot. Bonds4

About 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine

2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129054520) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID129054520
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC Name2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3cccc(-c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)c3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C41H29N3S/c1-3-10-27(11-4-1)39-42-40(28-12-5-2-6-13-28)44-41(43-39)32-15-9-14-29(25-32)30-20-22-33-31(24-30)19-18-26-21-23-36-38(37(26)33)34-16-7-8-17-35(34)45-36/h1-25,39-40,42H,(H,43,44)
InChIKeyCDHQLRVODOTHHW-UHFFFAOYSA-N
XLogP10.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129054520) is 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2N=C(c3cccc(-c4ccc5c(ccc6ccc7sc8ccccc8c7c65)c4)c3)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is CDHQLRVODOTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3S/c1-3-10-27(11-4-1)39-42-40(28-12-5-2-6-13-28)44-41(43-39)32-15-9-14-29(25-32)30-20-22-33-31(24-30)19-18-26-21-23-36-38(37(26)33)34-16-7-8-17-35(34)45-36/h1-25,39-40,42H,(H,43,44).
What are the key properties of 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine?
2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 595.77 g/mol, XLogP of 10.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129054520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).