N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine

C48H35N3 — CID 130461932

IUPACN-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)n2)c1
InChIInChI=1S/C48H35N3/c1-3-15-39(32-49-2)37-20-14-21-38(30-37)45-31-44(33-16-6-4-7-17-33)50-48(51-45)36-28-26-35(27-29-36)47-42-24-12-10-22-40(42)46(34-18-8-5-9-19-34)41-23-11-13-25-43(41)47/h3-32H,2H2,1H3/b15-3-,39-32+
InChIKeyHFMDOKVRQCLAAY-NTINTYPHSA-N
MW653.83 g/mol
LogP12.74
Rot. Bonds8

About N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine (PubChem CID 130461932) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine
PubChem CID130461932
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC NameN-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)n2)c1
InChIInChI=1S/C48H35N3/c1-3-15-39(32-49-2)37-20-14-21-38(30-37)45-31-44(33-16-6-4-7-17-33)50-48(51-45)36-28-26-35(27-29-36)47-42-24-12-10-22-40(42)46(34-18-8-5-9-19-34)41-23-11-13-25-43(41)47/h3-32H,2H2,1H3/b15-3-,39-32+
InChIKeyHFMDOKVRQCLAAY-NTINTYPHSA-N
XLogP12.74
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
CID 168994151
4-(4-chlorophenyl)-2-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine
CID 167485118
4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 167412533
N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine
CID 155336979
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]quinazoline
CID 137418785
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
4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine
CID 59722052
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
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
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161
4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
CID 164799714

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine (CID 130461932) is N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)n2)c1.
What is the InChIKey of N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is HFMDOKVRQCLAAY-NTINTYPHSA-N. The full InChI is InChI=1S/C48H35N3/c1-3-15-39(32-49-2)37-20-14-21-38(30-37)45-31-44(33-16-6-4-7-17-33)50-48(51-45)36-28-26-35(27-29-36)47-42-24-12-10-22-40(42)46(34-18-8-5-9-19-34)41-23-11-13-25-43(41)47/h3-32H,2H2,1H3/b15-3-,39-32+.
What are the key properties of N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 653.83 g/mol, XLogP of 12.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 130461932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).