12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C51H30N4S — CID 134359106

About 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359106) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• PubChem CID: 134359106
• Molecular Formula: C51H30N4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.22
• IUPAC Name: 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7sc6c54)n3)c2)cc1
• InChI: InChI=1S/C51H30N4S/c1-3-16-31(17-4-1)33-20-15-21-34(30-33)50-52-49(32-18-5-2-6-19-32)53-51(54-50)55-41-28-13-11-26-39(41)45-43-37-24-9-7-22-35(37)36-23-8-10-25-38(36)44(43)46-40-27-12-14-29-42(40)56-48(46)47(45)55/h1-30H
• InChIKey: BZJSBIZQBRBPAY-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The IUPAC name of 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359106) is 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

What is the SMILES notation for 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The canonical SMILES for 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7sc6c54)n3)c2)cc1.

What is the InChIKey of 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The InChIKey is BZJSBIZQBRBPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c1-3-16-31(17-4-1)33-20-15-21-34(30-33)50-52-49(32-18-5-2-6-19-32)53-51(54-50)55-41-28-13-11-26-39(41)45-43-37-24-9-7-22-35(37)36-23-8-10-25-38(36)44(43)46-40-27-12-14-29-42(40)56-48(46)47(45)55/h1-30H.

What are the key properties of 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 730.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).