2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine

C67H45N3 — CID 129171402

IUPAC2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccc5ccc6c7c(ccc4c57)CCCC=6)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)n2)=CC=C(c2ccccc2)C1
InChIInChI=1S/C67H45N3/c1-3-11-42(12-4-1)44-17-9-20-52(28-21-44)65-68-66(53-29-22-45(23-30-53)43-13-5-2-6-14-43)70-67(69-65)56-40-54(57-35-31-50-26-24-46-15-7-8-16-47-33-37-59(57)63(50)61(46)47)39-55(41-56)58-36-32-51-27-25-48-18-10-19-49-34-38-60(58)64(51)62(48)49/h1-6,9-15,18-41H,7-8,16-17H2
InChIKeyHENAQJLRFWNVIC-UHFFFAOYSA-N
MW892.12 g/mol
LogP16.67
Rot. Bonds7

About 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine

2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine (PubChem CID 129171402) has the molecular formula C67H45N3 and a molecular weight of 892.12 g/mol. Its IUPAC name is 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine
PubChem CID129171402
Molecular FormulaC67H45N3
Molecular Weight892.12 g/mol
Exact Mass891.36
IUPAC Name2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine
SMILESC1=CC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccc5ccc6c7c(ccc4c57)CCCC=6)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)n2)=CC=C(c2ccccc2)C1
InChIInChI=1S/C67H45N3/c1-3-11-42(12-4-1)44-17-9-20-52(28-21-44)65-68-66(53-29-22-45(23-30-53)43-13-5-2-6-14-43)70-67(69-65)56-40-54(57-35-31-50-26-24-46-15-7-8-16-47-33-37-59(57)63(50)61(46)47)39-55(41-56)58-36-32-51-27-25-48-18-10-19-49-34-38-60(58)64(51)62(48)49/h1-6,9-15,18-41H,7-8,16-17H2
InChIKeyHENAQJLRFWNVIC-UHFFFAOYSA-N
XLogP16.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.12
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

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CID 134198841

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine (CID 129171402) is 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine is C1=CC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccc5ccc6c7c(ccc4c57)CCCC=6)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)n2)=CC=C(c2ccccc2)C1.
What is the InChIKey of 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine?
The InChIKey is HENAQJLRFWNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N3/c1-3-11-42(12-4-1)44-17-9-20-52(28-21-44)65-68-66(53-29-22-45(23-30-53)43-13-5-2-6-14-43)70-67(69-65)56-40-54(57-35-31-50-26-24-46-15-7-8-16-47-33-37-59(57)63(50)61(46)47)39-55(41-56)58-36-32-51-27-25-48-18-10-19-49-34-38-60(58)64(51)62(48)49/h1-6,9-15,18-41H,7-8,16-17H2.
What are the key properties of 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine?
2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine has a molecular weight of 892.12 g/mol, XLogP of 16.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylcyclohepta-1,3,6-trien-1-yl)-4-(4-phenylphenyl)-6-[3-pyren-1-yl-5-(13-tetracyclo[7.6.2.04,17.012,16]heptadeca-1(16),2,4,9(17),10,12,14-heptaenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 129171402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).