carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel

C46H34N3NiO2-3 — CID 167485080

IUPACcarbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel
SMILESC[N-]c1[c-]ccc(-c2ccc(C3=CC(c4cccc(-c5cccc6oc7cc8ccccc8cc7c56)c4)=NC(c4ccccc4)N3)cc2)c1.O=[Ni].[CH3-]
InChIInChI=1S/C45H31N3O.CH3.Ni.O/c1-46-37-17-8-14-32(25-37)29-20-22-30(23-21-29)40-28-41(48-45(47-40)31-10-3-2-4-11-31)36-16-7-15-35(24-36)38-18-9-19-42-44(38)39-26-33-12-5-6-13-34(33)27-43(39)49-42;;;/h2-16,18-28,45,47H,1H3;1H3;;/q-2;-1;;
InChIKeyPGZMRXMBVAFZQG-UHFFFAOYSA-N
MW719.49 g/mol
LogP11.97
Rot. Bonds6

About carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel

carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel (PubChem CID 167485080) has the molecular formula C46H34N3NiO2-3 and a molecular weight of 719.49 g/mol. Its IUPAC name is carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel.

Molecular Properties

Compound Namecarbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel
PubChem CID167485080
Molecular FormulaC46H34N3NiO2-3
Molecular Weight719.49 g/mol
Exact Mass718.20
IUPAC Namecarbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel
SMILESC[N-]c1[c-]ccc(-c2ccc(C3=CC(c4cccc(-c5cccc6oc7cc8ccccc8cc7c56)c4)=NC(c4ccccc4)N3)cc2)c1.O=[Ni].[CH3-]
InChIInChI=1S/C45H31N3O.CH3.Ni.O/c1-46-37-17-8-14-32(25-37)29-20-22-30(23-21-29)40-28-41(48-45(47-40)31-10-3-2-4-11-31)36-16-7-15-35(24-36)38-18-9-19-42-44(38)39-26-33-12-5-6-13-34(33)27-43(39)49-42;;;/h2-16,18-28,45,47H,1H3;1H3;;/q-2;-1;;
InChIKeyPGZMRXMBVAFZQG-UHFFFAOYSA-N
XLogP11.97
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.49
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
2-[3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134299618
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
4-(4-naphthalen-2-ylphenyl)-2-phenyl-6-[3-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 156553943
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
4,6-diphenyl-2-[4-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzofuran-2-yl]-1,2-dihydropyrimidine
CID 156553980
4-[3-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166867441
2-(3-methylsulfanylphenyl)-6-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidine
CID 142324617
2-phenyl-6-(3-phenylphenyl)-4-[2-[8-(3-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 167029717
2,4-diphenyl-6-[9-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 166961451
CID 166902294
CID 166902294
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
CID 154947456

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel?
The IUPAC name of carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel (CID 167485080) is carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel.
What is the SMILES notation for carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel?
The canonical SMILES for carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel is C[N-]c1[c-]ccc(-c2ccc(C3=CC(c4cccc(-c5cccc6oc7cc8ccccc8cc7c56)c4)=NC(c4ccccc4)N3)cc2)c1.O=[Ni].[CH3-].
What is the InChIKey of carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel?
The InChIKey is PGZMRXMBVAFZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O.CH3.Ni.O/c1-46-37-17-8-14-32(25-37)29-20-22-30(23-21-29)40-28-41(48-45(47-40)31-10-3-2-4-11-31)36-16-7-15-35(24-36)38-18-9-19-42-44(38)39-26-33-12-5-6-13-34(33)27-43(39)49-42;;;/h2-16,18-28,45,47H,1H3;1H3;;/q-2;-1;;.
What are the key properties of carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel?
carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel has a molecular weight of 719.49 g/mol, XLogP of 11.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methyl-[3-[4-[4-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenyl-1,2-dihydropyrimidin-6-yl]phenyl]benzene-6-id-1-yl]azanide;oxonickel is sourced from PubChem (CID 167485080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).