2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline

C50H36N4 — CID 142353393

IUPAC2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline
SMILESc1ccc(C2=NC(c3cccc4c3-c3cccc(-c5ccc(-c6ccc7ccccc7n6)cc5)c3C4)CN=C(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C50H36N4/c1-3-12-33(13-4-1)38-17-9-19-40(30-38)49-51-32-47(53-50(54-49)37-15-5-2-6-16-37)43-22-10-18-39-31-44-41(20-11-21-42(44)48(39)43)34-24-26-36(27-25-34)46-29-28-35-14-7-8-23-45(35)52-46/h1-30,47H,31-32H2,(H,51,53,54)
InChIKeyLTQMHRLEJYHYSP-UHFFFAOYSA-N
MW692.87 g/mol
LogP11.34
Rot. Bonds6

About 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline

2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline (PubChem CID 142353393) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline.

Molecular Properties

Compound Name2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline
PubChem CID142353393
Molecular FormulaC50H36N4
Molecular Weight692.87 g/mol
Exact Mass692.29
IUPAC Name2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline
SMILESc1ccc(C2=NC(c3cccc4c3-c3cccc(-c5ccc(-c6ccc7ccccc7n6)cc5)c3C4)CN=C(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C50H36N4/c1-3-12-33(13-4-1)38-17-9-19-40(30-38)49-51-32-47(53-50(54-49)37-15-5-2-6-16-37)43-22-10-18-39-31-44-41(20-11-21-42(44)48(39)43)34-24-26-36(27-25-34)46-29-28-35-14-7-8-23-45(35)52-46/h1-30,47H,31-32H2,(H,51,53,54)
InChIKeyLTQMHRLEJYHYSP-UHFFFAOYSA-N
XLogP11.34
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinoline
CID 129265578
2-[3-(2-phenylphenyl)phenyl]quinoline
CID 68954156
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
CID 160919258
2-(9H-fluoren-1-yl)quinoline;iridium
CID 175928339
3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-2-[4-[9-(2,6-diphenyl-4-pyridinyl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]phenol
CID 123808115
ethane;2-methyl-4,6-diphenylpyridine;2-methyl-6-phenylpyridine;1-phenyl-9H-fluorene;1-(3-phenylphenyl)-9H-fluorene;1-(4-phenylphenyl)-9H-fluorene
CID 159101534
6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
CID 155475766
2-[4-(3-fluorophenyl)phenyl]quinoline
CID 171056461
iridium;tris(2-phenylquinoline)
CID 122129463
2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]quinoline
CID 170652153
2-[3-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-quinolin-2-ylphenyl]quinoline
CID 118582380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline?
The IUPAC name of 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline (CID 142353393) is 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline.
What is the SMILES notation for 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline?
The canonical SMILES for 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline is c1ccc(C2=NC(c3cccc4c3-c3cccc(-c5ccc(-c6ccc7ccccc7n6)cc5)c3C4)CN=C(c3cccc(-c4ccccc4)c3)N2)cc1.
What is the InChIKey of 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline?
The InChIKey is LTQMHRLEJYHYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-3-12-33(13-4-1)38-17-9-19-40(30-38)49-51-32-47(53-50(54-49)37-15-5-2-6-16-37)43-22-10-18-39-31-44-41(20-11-21-42(44)48(39)43)34-24-26-36(27-25-34)46-29-28-35-14-7-8-23-45(35)52-46/h1-30,47H,31-32H2,(H,51,53,54).
What are the key properties of 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline?
2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline has a molecular weight of 692.87 g/mol, XLogP of 11.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-phenyl-2-(3-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepin-6-yl]-9H-fluoren-1-yl]phenyl]quinoline is sourced from PubChem (CID 142353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).