isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride

C48H46Cl2N8O2 — CID 159374159

IUPACisocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C(Nc1ccccc1)Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C=Nc1ccccc1
InChIInChI=1S/C24H22N4O.C17H17N3.C7H5NO.2ClH/c29-24(27-21-8-2-1-3-9-21)28-22-12-10-18(11-13-22)16-19-6-5-15-26-23(19)20-7-4-14-25-17-20;18-16-7-5-13(6-8-16)11-14-3-2-10-20-17(14)15-4-1-9-19-12-15;9-6-8-7-4-2-1-3-5-7;;/h1-4,7-14,16-17H,5-6,15H2,(H2,27,28,29);1,4-9,11-12H,2-3,10,18H2;1-5H;2*1H/b19-16+;14-11+;;;
InChIKeyRGIOELFPLKEKQY-AZRLSEAHSA-N
MW837.86 g/mol
LogP11.22
Rot. Bonds7

About isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride

isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride (PubChem CID 159374159) has the molecular formula C48H46Cl2N8O2 and a molecular weight of 837.86 g/mol. Its IUPAC name is isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Nameisocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride
PubChem CID159374159
Molecular FormulaC48H46Cl2N8O2
Molecular Weight837.86 g/mol
Exact Mass836.31
IUPAC Nameisocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C(Nc1ccccc1)Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C=Nc1ccccc1
InChIInChI=1S/C24H22N4O.C17H17N3.C7H5NO.2ClH/c29-24(27-21-8-2-1-3-9-21)28-22-12-10-18(11-13-22)16-19-6-5-15-26-23(19)20-7-4-14-25-17-20;18-16-7-5-13(6-8-16)11-14-3-2-10-20-17(14)15-4-1-9-19-12-15;9-6-8-7-4-2-1-3-5-7;;/h1-4,7-14,16-17H,5-6,15H2,(H2,27,28,29);1,4-9,11-12H,2-3,10,18H2;1-5H;2*1H/b19-16+;14-11+;;;
InChIKeyRGIOELFPLKEKQY-AZRLSEAHSA-N
XLogP11.22
TPSA147.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.86
LogP ≤ 511.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride?
The IUPAC name of isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride (CID 159374159) is isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride.
What is the SMILES notation for isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride?
The canonical SMILES for isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C(Nc1ccccc1)Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride?
The InChIKey is RGIOELFPLKEKQY-AZRLSEAHSA-N. The full InChI is InChI=1S/C24H22N4O.C17H17N3.C7H5NO.2ClH/c29-24(27-21-8-2-1-3-9-21)28-22-12-10-18(11-13-22)16-19-6-5-15-26-23(19)20-7-4-14-25-17-20;18-16-7-5-13(6-8-16)11-14-3-2-10-20-17(14)15-4-1-9-19-12-15;9-6-8-7-4-2-1-3-5-7;;/h1-4,7-14,16-17H,5-6,15H2,(H2,27,28,29);1,4-9,11-12H,2-3,10,18H2;1-5H;2*1H/b19-16+;14-11+;;;.
What are the key properties of isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride?
isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride has a molecular weight of 837.86 g/mol, XLogP of 11.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;1-phenyl-3-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]urea;4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]aniline;dihydrochloride is sourced from PubChem (CID 159374159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).