3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C72H62BN7 — CID 87344470

IUPAC3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.Cn1c(-c2ccc(-c3ccc4ccccc4c3)cc2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C42H42BN3.C30H20N4/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36;1-34-29-25-9-5-17-32-27(25)26-24(8-4-16-31-26)28(29)33-30(34)21-13-10-20(11-14-21)23-15-12-19-6-2-3-7-22(19)18-23/h10-24H,1-9H3;2-18H,1H3
InChIKeyIQCFBUCSXFPJFP-UHFFFAOYSA-N
MW1036.15 g/mol
LogP15.32
Rot. Bonds8

About 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 87344470) has the molecular formula C72H62BN7 and a molecular weight of 1036.15 g/mol. Its IUPAC name is 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

Compound Name3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID87344470
Molecular FormulaC72H62BN7
Molecular Weight1036.15 g/mol
Exact Mass1035.52
IUPAC Name3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.Cn1c(-c2ccc(-c3ccc4ccccc4c3)cc2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C42H42BN3.C30H20N4/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36;1-34-29-25-9-5-17-32-27(25)26-24(8-4-16-31-26)28(29)33-30(34)21-13-10-20(11-14-21)23-15-12-19-6-2-3-7-22(19)18-23/h10-24H,1-9H3;2-18H,1H3
InChIKeyIQCFBUCSXFPJFP-UHFFFAOYSA-N
XLogP15.32
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.15
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The IUPAC name of 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 87344470) is 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.
What is the SMILES notation for 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The canonical SMILES for 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.Cn1c(-c2ccc(-c3ccc4ccccc4c3)cc2)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is IQCFBUCSXFPJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BN3.C30H20N4/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36;1-34-29-25-9-5-17-32-27(25)26-24(8-4-16-31-26)28(29)33-30(34)21-13-10-20(11-14-21)23-15-12-19-6-2-3-7-22(19)18-23/h10-24H,1-9H3;2-18H,1H3.
What are the key properties of 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 1036.15 g/mol, XLogP of 15.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-naphthalen-2-ylphenyl)imidazo[4,5-f][1,10]phenanthroline;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 87344470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).