3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

C58H35N5S — CID 156515188

About 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (PubChem CID 156515188) has the molecular formula C58H35N5S and a molecular weight of 834.02 g/mol. Its IUPAC name is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• PubChem CID: 156515188
• Molecular Formula: C58H35N5S
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.26
• IUPAC Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6c7ccccc7sc6c6nc7c8ccc9ccccc9c8ccc7n56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C58H35N5S/c1-3-11-36(12-4-1)38-19-25-42(26-20-38)55-60-56(43-27-21-39(22-28-43)37-13-5-2-6-14-37)62-57(61-55)44-29-23-41(24-30-44)51-35-49-47-17-9-10-18-52(47)64-54(49)58-59-53-48-32-31-40-15-7-8-16-45(40)46(48)33-34-50(53)63(51)58/h1-35H
• InChIKey: NGRHBRUPPUZBKL-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 55.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (CID 156515188) is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

What is the SMILES notation for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The canonical SMILES for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6c7ccccc7sc6c6nc7c8ccc9ccccc9c8ccc7n56)cc4)n3)cc2)cc1.

What is the InChIKey of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The InChIKey is NGRHBRUPPUZBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5S/c1-3-11-36(12-4-1)38-19-25-42(26-20-38)55-60-56(43-27-21-39(22-28-43)37-13-5-2-6-14-37)62-57(61-55)44-29-23-41(24-30-44)51-35-49-47-17-9-10-18-52(47)64-54(49)58-59-53-48-32-31-40-15-7-8-16-45(40)46(48)33-34-50(53)63(51)58/h1-35H.

What are the key properties of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene has a molecular weight of 834.02 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is sourced from PubChem (CID 156515188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).