4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine

C64H50N4 — CID 130392520

IUPAC4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
SMILESC/C=C\C(=C/C)c1ccc(-c2cc(-c3ccc(C(C)(c4ccccc4)c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H50N4/c1-4-18-45(5-2)47-27-31-49(32-28-47)58-43-60(67-62(65-58)53-21-12-7-13-22-53)51-35-39-56(40-36-51)64(3,55-25-16-9-17-26-55)57-41-37-52(38-42-57)61-44-59(66-63(68-61)54-23-14-8-15-24-54)50-33-29-48(30-34-50)46-19-10-6-11-20-46/h4-44H,1-3H3/b18-4-,45-5+
InChIKeyZKTIPLXZUQDYKM-QSMDYDFBSA-N
MW875.13 g/mol
LogP16.27
Rot. Bonds12

About 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine

4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine (PubChem CID 130392520) has the molecular formula C64H50N4 and a molecular weight of 875.13 g/mol. Its IUPAC name is 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
PubChem CID130392520
Molecular FormulaC64H50N4
Molecular Weight875.13 g/mol
Exact Mass874.40
IUPAC Name4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
SMILESC/C=C\C(=C/C)c1ccc(-c2cc(-c3ccc(C(C)(c4ccccc4)c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H50N4/c1-4-18-45(5-2)47-27-31-49(32-28-47)58-43-60(67-62(65-58)53-21-12-7-13-22-53)51-35-39-56(40-36-51)64(3,55-25-16-9-17-26-55)57-41-37-52(38-42-57)61-44-59(66-63(68-61)54-23-14-8-15-24-54)50-33-29-48(30-34-50)46-19-10-6-11-20-46/h4-44H,1-3H3/b18-4-,45-5+
InChIKeyZKTIPLXZUQDYKM-QSMDYDFBSA-N
XLogP16.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.13
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine with MolForge

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Related Compounds

2-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 121315643
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
CID 145144742
2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
CID 130392455
[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
CID 139376864
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
CID 135247117
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-methyl-4-phenylaniline
CID 135243485
4-[4-[2-(4-naphthalen-2-ylphenyl)propan-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121315664
N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
2-tert-butyl-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-tert-butyl-4,6-diphenylpyrimidine;2-(3-tert-butylphenyl)-4,6-diphenylpyrimidine;2-(4-tert-butylphenyl)-4,6-diphenylpyrimidine;2-(4-tert-butylphenyl)-4,6-diphenyl-1,3,5-triazine;2-tert-butyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159252272

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine?
The IUPAC name of 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine (CID 130392520) is 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine.
What is the SMILES notation for 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine?
The canonical SMILES for 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine is C/C=C\C(=C/C)c1ccc(-c2cc(-c3ccc(C(C)(c4ccccc4)c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine?
The InChIKey is ZKTIPLXZUQDYKM-QSMDYDFBSA-N. The full InChI is InChI=1S/C64H50N4/c1-4-18-45(5-2)47-27-31-49(32-28-47)58-43-60(67-62(65-58)53-21-12-7-13-22-53)51-35-39-56(40-36-51)64(3,55-25-16-9-17-26-55)57-41-37-52(38-42-57)61-44-59(66-63(68-61)54-23-14-8-15-24-54)50-33-29-48(30-34-50)46-19-10-6-11-20-46/h4-44H,1-3H3/b18-4-,45-5+.
What are the key properties of 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine?
4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine has a molecular weight of 875.13 g/mol, XLogP of 16.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine is sourced from PubChem (CID 130392520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).