N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine

C67H57N3 — CID 146384896

IUPACN-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine
SMILESC=C(/C=C(\N=C(/C)c1ccccc1)c1ccc(C(C)(c2ccccc2)c2ccc(C3=CC(c4ccc(-c5ccccc5)cc4)=NC(C4=CCCC=C4)N3)cc2)cc1)C1=CCC=C(c2ccccc2)C=C1
InChIInChI=1S/C67H57N3/c1-48(50-28-19-29-54(33-32-50)52-22-11-5-12-23-52)46-63(68-49(2)51-20-9-4-10-21-51)57-38-42-61(43-39-57)67(3,60-30-17-8-18-31-60)62-44-40-58(41-45-62)65-47-64(69-66(70-65)59-26-15-7-16-27-59)56-36-34-55(35-37-56)53-24-13-6-14-25-53/h4-6,8-15,17-18,20-47,66,70H,1,7,16,19H2,2-3H3/b63-46-,68-49+
InChIKeyILOFPGCWOZHXQA-GXVCYUFUSA-N
MW904.21 g/mol
LogP16.12
Rot. Bonds13

About N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine

N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine (PubChem CID 146384896) has the molecular formula C67H57N3 and a molecular weight of 904.21 g/mol. Its IUPAC name is N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

Compound NameN-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine
PubChem CID146384896
Molecular FormulaC67H57N3
Molecular Weight904.21 g/mol
Exact Mass903.46
IUPAC NameN-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine
SMILESC=C(/C=C(\N=C(/C)c1ccccc1)c1ccc(C(C)(c2ccccc2)c2ccc(C3=CC(c4ccc(-c5ccccc5)cc4)=NC(C4=CCCC=C4)N3)cc2)cc1)C1=CCC=C(c2ccccc2)C=C1
InChIInChI=1S/C67H57N3/c1-48(50-28-19-29-54(33-32-50)52-22-11-5-12-23-52)46-63(68-49(2)51-20-9-4-10-21-51)57-38-42-61(43-39-57)67(3,60-30-17-8-18-31-60)62-44-40-58(41-45-62)65-47-64(69-66(70-65)59-26-15-7-16-27-59)56-36-34-55(35-37-56)53-24-13-6-14-25-53/h4-6,8-15,17-18,20-47,66,70H,1,7,16,19H2,2-3H3/b63-46-,68-49+
InChIKeyILOFPGCWOZHXQA-GXVCYUFUSA-N
XLogP16.12
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.21
LogP ≤ 516.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine?
The IUPAC name of N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine (CID 146384896) is N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine.
What is the SMILES notation for N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine?
The canonical SMILES for N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine is C=C(/C=C(\N=C(/C)c1ccccc1)c1ccc(C(C)(c2ccccc2)c2ccc(C3=CC(c4ccc(-c5ccccc5)cc4)=NC(C4=CCCC=C4)N3)cc2)cc1)C1=CCC=C(c2ccccc2)C=C1.
What is the InChIKey of N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine?
The InChIKey is ILOFPGCWOZHXQA-GXVCYUFUSA-N. The full InChI is InChI=1S/C67H57N3/c1-48(50-28-19-29-54(33-32-50)52-22-11-5-12-23-52)46-63(68-49(2)51-20-9-4-10-21-51)57-38-42-61(43-39-57)67(3,60-30-17-8-18-31-60)62-44-40-58(41-45-62)65-47-64(69-66(70-65)59-26-15-7-16-27-59)56-36-34-55(35-37-56)53-24-13-6-14-25-53/h4-6,8-15,17-18,20-47,66,70H,1,7,16,19H2,2-3H3/b63-46-,68-49+.
What are the key properties of N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine?
N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine has a molecular weight of 904.21 g/mol, XLogP of 16.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[4-[1-[4-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]-1-phenylethyl]phenyl]-3-(5-phenylcyclohepta-1,4,6-trien-1-yl)buta-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 146384896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).