4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine

C131H87N9 — CID 160727180

IUPAC4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
SMILESC=C/C(=C\C=C\c1nc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1-c1cccc(-c2cccnc2)c1)c1cccc2ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)ncc3-c3cccc(-c4cccnc4)c3)c2)cc1.c1ccc(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H33N3.C45H29N3.C37H25N3/c1-2-33(39-24-10-15-34-13-3-4-19-40(34)39)14-11-25-48-47(36-17-9-16-35(29-36)38-18-12-28-50-31-38)32-51-49(52-48)37-26-27-45-43-22-6-5-20-41(43)42-21-7-8-23-44(42)46(45)30-37;1-2-11-30(12-3-1)31-13-9-16-34(26-31)44-43(33-15-8-14-32(25-33)36-17-10-24-46-28-36)29-47-45(48-44)35-22-23-41-39-20-5-4-18-37(39)38-19-6-7-21-40(38)42(41)27-35;1-2-10-29(11-3-1)37-39-25-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)36(40-37)28-20-18-27(19-21-28)34-17-7-12-26-9-4-5-16-33(26)34/h2-32H,1H2;1-29H;1-25H/b25-11+,33-14+;;
InChIKeyRTWBZDFCLRLGJL-CWEVDOBNSA-N
MW1787.20 g/mol
LogP33.79
Rot. Bonds17

About 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine

4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine (PubChem CID 160727180) has the molecular formula C131H87N9 and a molecular weight of 1787.20 g/mol. Its IUPAC name is 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
PubChem CID160727180
Molecular FormulaC131H87N9
Molecular Weight1787.20 g/mol
Exact Mass1785.71
IUPAC Name4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
SMILESC=C/C(=C\C=C\c1nc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1-c1cccc(-c2cccnc2)c1)c1cccc2ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)ncc3-c3cccc(-c4cccnc4)c3)c2)cc1.c1ccc(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H33N3.C45H29N3.C37H25N3/c1-2-33(39-24-10-15-34-13-3-4-19-40(34)39)14-11-25-48-47(36-17-9-16-35(29-36)38-18-12-28-50-31-38)32-51-49(52-48)37-26-27-45-43-22-6-5-20-41(43)42-21-7-8-23-44(42)46(45)30-37;1-2-11-30(12-3-1)31-13-9-16-34(26-31)44-43(33-15-8-14-32(25-33)36-17-10-24-46-28-36)29-47-45(48-44)35-22-23-41-39-20-5-4-18-37(39)38-19-6-7-21-40(38)42(41)27-35;1-2-10-29(11-3-1)37-39-25-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)36(40-37)28-20-18-27(19-21-28)34-17-7-12-26-9-4-5-16-33(26)34/h2-32H,1H2;1-29H;1-25H/b25-11+,33-14+;;
InChIKeyRTWBZDFCLRLGJL-CWEVDOBNSA-N
XLogP33.79
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001787.20
LogP ≤ 533.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine with MolForge

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477455
1-methyl-4-phenylbenzene;2-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)pyrimidine;4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159251404
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 161010123
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130268432
2-(9,10-diphenylanthracen-2-yl)-5-pyridin-3-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 162774199
2-naphthalen-1-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-phenanthren-9-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158275338
4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 121477553
4-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[3-[4-[3-[2-[3-[4-(3-pyridin-3-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-pyridinyl]phenyl]-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 130271182
6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol
CID 145093934
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158785244
4-(3-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477404
2-(4-naphthalen-1-ylphenyl)-5-(3-phenylcyclohexa-1,5-dien-1-yl)-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129043998

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?
The IUPAC name of 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine (CID 160727180) is 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine.
What is the SMILES notation for 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?
The canonical SMILES for 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine is C=C/C(=C\C=C\c1nc(-c2ccc3c4ccccc4c4ccccc4c3c2)ncc1-c1cccc(-c2cccnc2)c1)c1cccc2ccccc12.c1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)ncc3-c3cccc(-c4cccnc4)c3)c2)cc1.c1ccc(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3ccc(-c4cccc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?
The InChIKey is RTWBZDFCLRLGJL-CWEVDOBNSA-N. The full InChI is InChI=1S/C49H33N3.C45H29N3.C37H25N3/c1-2-33(39-24-10-15-34-13-3-4-19-40(34)39)14-11-25-48-47(36-17-9-16-35(29-36)38-18-12-28-50-31-38)32-51-49(52-48)37-26-27-45-43-22-6-5-20-41(43)42-21-7-8-23-44(42)46(45)30-37;1-2-11-30(12-3-1)31-13-9-16-34(26-31)44-43(33-15-8-14-32(25-33)36-17-10-24-46-28-36)29-47-45(48-44)35-22-23-41-39-20-5-4-18-37(39)38-19-6-7-21-40(38)42(41)27-35;1-2-10-29(11-3-1)37-39-25-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)36(40-37)28-20-18-27(19-21-28)34-17-7-12-26-9-4-5-16-33(26)34/h2-32H,1H2;1-29H;1-25H/b25-11+,33-14+;;.
What are the key properties of 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?
4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine has a molecular weight of 1787.20 g/mol, XLogP of 33.79, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-naphthalen-1-ylhexa-1,3,5-trienyl]-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine;4-(4-naphthalen-1-ylphenyl)-2-phenyl-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 160727180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).