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

C61H46N4O — CID 123808115

IUPAC3-(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
SMILESCC1c2ccc(-c3cc4c(c(-c5c(O)cccc5C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c3)C4)cc2-c2ccccc2CC1c1cc(-c2ccccc2)nc(-c2ccccc2)c1
InChIInChI=1S/C61H46N4O/c1-38-48-30-29-43(32-53(48)49-26-15-14-25-44(49)33-51(38)47-36-55(39-17-6-2-7-18-39)62-56(37-47)40-19-8-3-9-20-40)45-31-46-35-52(46)54(34-45)58-50(27-16-28-57(58)66)61-64-59(41-21-10-4-11-22-41)63-60(65-61)42-23-12-5-13-24-42/h2-32,34,36-38,51,61,66H,33,35H2,1H3,(H,63,64,65)
InChIKeyRKKCXSDWLRIXTO-UHFFFAOYSA-N
MW851.07 g/mol
LogP13.97
Rot. Bonds8

About 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

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 (PubChem CID 123808115) has the molecular formula C61H46N4O and a molecular weight of 851.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID123808115
Molecular FormulaC61H46N4O
Molecular Weight851.07 g/mol
Exact Mass850.37
IUPAC Name3-(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
SMILESCC1c2ccc(-c3cc4c(c(-c5c(O)cccc5C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c3)C4)cc2-c2ccccc2CC1c1cc(-c2ccccc2)nc(-c2ccccc2)c1
InChIInChI=1S/C61H46N4O/c1-38-48-30-29-43(32-53(48)49-26-15-14-25-44(49)33-51(38)47-36-55(39-17-6-2-7-18-39)62-56(37-47)40-19-8-3-9-20-40)45-31-46-35-52(46)54(34-45)58-50(27-16-28-57(58)66)61-64-59(41-21-10-4-11-22-41)63-60(65-61)42-23-12-5-13-24-42/h2-32,34,36-38,51,61,66H,33,35H2,1H3,(H,63,64,65)
InChIKeyRKKCXSDWLRIXTO-UHFFFAOYSA-N
XLogP13.97
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 513.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

8-methyl-4-(4-methylphenyl)-9-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 143904645
2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine
CID 137297184
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
2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
3-[8-methyl-9-(3-phenylphenyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 170078460
4-[6-(3,5-diphenylphenyl)-8-(8-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 123180440
4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol
CID 4674430
2-(9,9-dimethylfluoren-3-yl)-4-phenyl-6-(8-phenyl-9H-fluoren-1-yl)-1,3,5-triazine;4-(9,9-dimethylfluoren-3-yl)-2-phenyl-6-[8-(4-phenylphenyl)-9H-fluoren-1-yl]-1,4-dihydro-1,3,5-triazine;2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(8-phenyl-9H-fluoren-1-yl)-1,3,5-triazine
CID 158622998
4-[4-[(9S)-9,10-dimethyl-9,10-dihydrophenanthren-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 71072513
2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134305277
4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-5H-indeno[1,2-b]pyridin-9-ol
CID 155554463
(1E,3Z)-2-[4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]penta-1,3-dien-1-amine
CID 139314463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1c2ccc(-c3cc4c(c(-c5c(O)cccc5C5N=C(c6ccccc6)NC(c6ccccc6)=N5)c3)C4)cc2-c2ccccc2CC1c1cc(-c2ccccc2)nc(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is RKKCXSDWLRIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4O/c1-38-48-30-29-43(32-53(48)49-26-15-14-25-44(49)33-51(38)47-36-55(39-17-6-2-7-18-39)62-56(37-47)40-19-8-3-9-20-40)45-31-46-35-52(46)54(34-45)58-50(27-16-28-57(58)66)61-64-59(41-21-10-4-11-22-41)63-60(65-61)42-23-12-5-13-24-42/h2-32,34,36-38,51,61,66H,33,35H2,1H3,(H,63,64,65).
What are the key properties of 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?
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 has a molecular weight of 851.07 g/mol, XLogP of 13.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123808115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).