2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

C54H33N3S — CID 167167579

About 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 167167579) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
• PubChem CID: 167167579
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
• SMILES: Cc1cc(-c2cccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5ccccc45)n3)c2)cc(-c2cc3sc4cccc5c6ccccc6c(c2)c3c45)c1
• InChI: InChI=1S/C54H33N3S/c1-32-25-39(29-40(26-32)41-30-47-44-19-7-6-18-43(44)45-20-10-22-48-50(45)51(47)49(31-41)58-48)36-15-8-16-37(28-36)52-55-53(38-24-23-33-11-2-3-13-35(33)27-38)57-54(56-52)46-21-9-14-34-12-4-5-17-42(34)46/h2-31H,1H3
• InChIKey: VGCBJTLGNPCNCC-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (CID 167167579) is 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is Cc1cc(-c2cccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5ccccc45)n3)c2)cc(-c2cc3sc4cccc5c6ccccc6c(c2)c3c45)c1.

What is the InChIKey of 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?

The InChIKey is VGCBJTLGNPCNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-32-25-39(29-40(26-32)41-30-47-44-19-7-6-18-43(44)45-20-10-22-48-50(45)51(47)49(31-41)58-48)36-15-8-16-37(28-36)52-55-53(38-24-23-33-11-2-3-13-35(33)27-38)57-54(56-52)46-21-9-14-34-12-4-5-17-42(34)46/h2-31H,1H3.

What are the key properties of 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?

2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 755.95 g/mol, XLogP of 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 167167579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).