2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine

C57H46N2 — CID 144969286

IUPAC2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine
SMILESC=C/C=C\C(=C(C)C)c1nc(-c2cc(-c3cc(/C(C=C)=C/C=C)cc(-c4ccccc4)c3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(-c2ccccc2)c1C
InChIInChI=1S/C57H46N2/c1-7-10-27-50(38(4)5)56-39(6)55(42-24-15-12-16-25-42)58-57(59-56)49-35-47(46-32-44(40(9-3)21-8-2)31-45(33-46)41-22-13-11-14-23-41)34-48(36-49)54-37-43-26-17-18-28-51(43)52-29-19-20-30-53(52)54/h7-37H,1-3H2,4-6H3/b27-10-,40-21+
InChIKeyRMFDAKYOVAENCO-YMHGZKDPSA-N
MW759.01 g/mol
LogP15.72
Rot. Bonds11

About 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine

2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine (PubChem CID 144969286) has the molecular formula C57H46N2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine
PubChem CID144969286
Molecular FormulaC57H46N2
Molecular Weight759.01 g/mol
Exact Mass758.37
IUPAC Name2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine
SMILESC=C/C=C\C(=C(C)C)c1nc(-c2cc(-c3cc(/C(C=C)=C/C=C)cc(-c4ccccc4)c3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(-c2ccccc2)c1C
InChIInChI=1S/C57H46N2/c1-7-10-27-50(38(4)5)56-39(6)55(42-24-15-12-16-25-42)58-57(59-56)49-35-47(46-32-44(40(9-3)21-8-2)31-45(33-46)41-22-13-11-14-23-41)34-48(36-49)54-37-43-26-17-18-28-51(43)52-29-19-20-30-53(52)54/h7-37H,1-3H2,4-6H3/b27-10-,40-21+
InChIKeyRMFDAKYOVAENCO-YMHGZKDPSA-N
XLogP15.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine with MolForge

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Related Compounds

3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306754
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine
CID 144969354
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
CID 159326588
ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine
CID 144969066
2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 145237279
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
CID 145003943
4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine
CID 167027872
7-(3,5-diphenylphenyl)-15-[15-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 139483319
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine?
The IUPAC name of 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine (CID 144969286) is 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine.
What is the SMILES notation for 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine?
The canonical SMILES for 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine is C=C/C=C\C(=C(C)C)c1nc(-c2cc(-c3cc(/C(C=C)=C/C=C)cc(-c4ccccc4)c3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(-c2ccccc2)c1C.
What is the InChIKey of 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine?
The InChIKey is RMFDAKYOVAENCO-YMHGZKDPSA-N. The full InChI is InChI=1S/C57H46N2/c1-7-10-27-50(38(4)5)56-39(6)55(42-24-15-12-16-25-42)58-57(59-56)49-35-47(46-32-44(40(9-3)21-8-2)31-45(33-46)41-22-13-11-14-23-41)34-48(36-49)54-37-43-26-17-18-28-51(43)52-29-19-20-30-53(52)54/h7-37H,1-3H2,4-6H3/b27-10-,40-21+.
What are the key properties of 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine?
2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine has a molecular weight of 759.01 g/mol, XLogP of 15.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-5-phenanthren-9-ylphenyl]-5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenylpyrimidine is sourced from PubChem (CID 144969286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).