2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine

C53H47N3 — CID 170227973

IUPAC2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESCC/C=C\C=C/CC1(c2ccccc2)c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)N=C(C4C=CC=C(c5ccccc5)C4)N3)c2C2C=CC=CC21
InChIInChI=1S/C53H47N3/c1-2-3-4-5-17-35-53(44-29-13-8-14-30-44)47-33-16-15-31-45(47)49-46(32-20-34-48(49)53)52-55-50(42-27-18-25-40(36-42)38-21-9-6-10-22-38)54-51(56-52)43-28-19-26-41(37-43)39-23-11-7-12-24-39/h3-34,36,43,45,47,50H,2,35,37H2,1H3,(H,54,55,56)/b4-3-,17-5-
InChIKeyGBAZJBXHNPREAK-AFLZKEFTSA-N
MW725.98 g/mol
LogP12.50
Rot. Bonds10

About 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine

2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 170227973) has the molecular formula C53H47N3 and a molecular weight of 725.98 g/mol. Its IUPAC name is 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
PubChem CID170227973
Molecular FormulaC53H47N3
Molecular Weight725.98 g/mol
Exact Mass725.38
IUPAC Name2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESCC/C=C\C=C/CC1(c2ccccc2)c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)N=C(C4C=CC=C(c5ccccc5)C4)N3)c2C2C=CC=CC21
InChIInChI=1S/C53H47N3/c1-2-3-4-5-17-35-53(44-29-13-8-14-30-44)47-33-16-15-31-45(47)49-46(32-20-34-48(49)53)52-55-50(42-27-18-25-40(36-42)38-21-9-6-10-22-38)54-51(56-52)43-28-19-26-41(37-43)39-23-11-7-12-24-39/h3-34,36,43,45,47,50H,2,35,37H2,1H3,(H,54,55,56)/b4-3-,17-5-
InChIKeyGBAZJBXHNPREAK-AFLZKEFTSA-N
XLogP12.50
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
CID 144964110
4-[8-[5-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134199439
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
3-phenyl-6-[6-phenyl-9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-[5-[3-[3-(3-phenylphenyl)-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole
CID 177124486
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
1,3-diphenylbenzene;ethane;(1Z,3Z,7Z,9Z)-N-methyl-5-methylidenedodeca-1,3,7,9-tetraen-1-amine;2-phenyl-N-(5-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 145212513
6-[4-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[8a,14a-dihydrochromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 146613055
2,6-diphenyl-4-[3-[(1E,4E)-5-phenylpenta-1,4-dienyl]phenyl]-1,4-dihydro-1,3,5-triazine
CID 118642062
2-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 142504685
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
8-(9,9-diphenylfluoren-4-yl)-7-ethyl-3-methyl-6-phenyl-2-(3-phenylphenyl)-2,3,4,5,6,7-hexahydroazocine
CID 156513117
12,12-dimethyl-11-[4-phenyl-6-[3-[5-[4-(3-phenylphenyl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163498883

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (CID 170227973) is 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is CC/C=C\C=C/CC1(c2ccccc2)c2cccc(C3=NC(c4cccc(-c5ccccc5)c4)N=C(C4C=CC=C(c5ccccc5)C4)N3)c2C2C=CC=CC21.
What is the InChIKey of 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is GBAZJBXHNPREAK-AFLZKEFTSA-N. The full InChI is InChI=1S/C53H47N3/c1-2-3-4-5-17-35-53(44-29-13-8-14-30-44)47-33-16-15-31-45(47)49-46(32-20-34-48(49)53)52-55-50(42-27-18-25-40(36-42)38-21-9-6-10-22-38)54-51(56-52)43-28-19-26-41(37-43)39-23-11-7-12-24-39/h3-34,36,43,45,47,50H,2,35,37H2,1H3,(H,54,55,56)/b4-3-,17-5-.
What are the key properties of 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 725.98 g/mol, XLogP of 12.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(2Z,4Z)-hepta-2,4-dienyl]-9-phenyl-4b,8a-dihydrofluoren-4-yl]-6-(5-phenylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 170227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).