[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C90H80B2N2 — CID 139098248

IUPAC[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/2C45H40BN/c2*1-29-25-31(3)44(32(4)26-29)46(45-33(5)27-30(2)28-34(45)6)39-22-20-36(21-23-39)41-14-10-12-38-11-9-13-40(43(38)41)35-16-18-37(19-17-35)42-15-7-8-24-47-42/h2*7-28H,1-6H3
InChIKeyDSNWDFYBERFIIJ-UHFFFAOYSA-N
MW1211.27 g/mol
LogP19.21
Rot. Bonds12

About [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 139098248) has the molecular formula C90H80B2N2 and a molecular weight of 1211.27 g/mol. Its IUPAC name is [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID139098248
Molecular FormulaC90H80B2N2
Molecular Weight1211.27 g/mol
Exact Mass1210.65
IUPAC Name[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/2C45H40BN/c2*1-29-25-31(3)44(32(4)26-29)46(45-33(5)27-30(2)28-34(45)6)39-22-20-36(21-23-39)41-14-10-12-38-11-9-13-40(43(38)41)35-16-18-37(19-17-35)42-15-7-8-24-47-42/h2*7-28H,1-6H3
InChIKeyDSNWDFYBERFIIJ-UHFFFAOYSA-N
XLogP19.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.27
LogP ≤ 519.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
3-(Naphthalen-2-yl)pyridine
CID 11845485
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
Naphtho[2,3-h]quinoline
CID 6774
Naphtho(2,1-f)quinoline
CID 9173
4-[(E)-2-benzo[f]quinolin-1-ylvinyl]-N,N-dimethyl-aniline
CID 5904653
3-(9-Phenanthryl)pyridine
CID 11687499
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11158640
3-(2,4,6-Trimethylbenzylidene)anabaseine
CID 11536605
1'-(pyridin-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163155

Frequently Asked Questions

What is the IUPAC name of [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 139098248) is [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(-c6ccccn6)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is DSNWDFYBERFIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H40BN/c2*1-29-25-31(3)44(32(4)26-29)46(45-33(5)27-30(2)28-34(45)6)39-22-20-36(21-23-39)41-14-10-12-38-11-9-13-40(43(38)41)35-16-18-37(19-17-35)42-15-7-8-24-47-42/h2*7-28H,1-6H3.
What are the key properties of [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 1211.27 g/mol, XLogP of 19.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(4-pyridin-2-ylphenyl)naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 139098248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).