10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline

C42H31BN2 — CID 164709072

IUPAC10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline
SMILESCC1(C)c2ccccc2N(c2ccc(-c3cccc(B4c5ccccc5-c5nc6ccccc6cc54)c3)cc2)c2ccccc21
InChIInChI=1S/C42H31BN2/c1-42(2)34-16-5-9-20-39(34)45(40-21-10-6-17-35(40)42)32-24-22-28(23-25-32)29-13-11-14-31(26-29)43-36-18-7-4-15-33(36)41-37(43)27-30-12-3-8-19-38(30)44-41/h3-27H,1-2H3
InChIKeyYWZLKKJYJUBJGC-UHFFFAOYSA-N
MW574.54 g/mol
LogP8.51
Rot. Bonds3

About 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline

10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline (PubChem CID 164709072) has the molecular formula C42H31BN2 and a molecular weight of 574.54 g/mol. Its IUPAC name is 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline.

Molecular Properties

Compound Name10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline
PubChem CID164709072
Molecular FormulaC42H31BN2
Molecular Weight574.54 g/mol
Exact Mass574.26
IUPAC Name10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline
SMILESCC1(C)c2ccccc2N(c2ccc(-c3cccc(B4c5ccccc5-c5nc6ccccc6cc54)c3)cc2)c2ccccc21
InChIInChI=1S/C42H31BN2/c1-42(2)34-16-5-9-20-39(34)45(40-21-10-6-17-35(40)42)32-24-22-28(23-25-32)29-13-11-14-31(26-29)43-36-18-7-4-15-33(36)41-37(43)27-30-12-3-8-19-38(30)44-41/h3-27H,1-2H3
InChIKeyYWZLKKJYJUBJGC-UHFFFAOYSA-N
XLogP8.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 58.51
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

10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline
CID 164709099
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
9,9-dimethyl-10-[4-[2,6,7-tris(4-phenylphenyl)pyrazino[2,3-b]pyrazin-3-yl]phenyl]acridine
CID 129037640
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
8-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]indole
CID 121274988
8-(9,9-dimethyl-10-phenylacridin-2-yl)-7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 134431410
9,9-dimethyl-10-[4-[4-methyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]acridine
CID 168805920
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenylisoindole-1,3-dione
CID 130395517
N-[4-(9,9-dimethyl-10-phenylacridin-3-yl)phenyl]-N,3-diphenylaniline
CID 121258973

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline?
The IUPAC name of 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline (CID 164709072) is 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline.
What is the SMILES notation for 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline?
The canonical SMILES for 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline is CC1(C)c2ccccc2N(c2ccc(-c3cccc(B4c5ccccc5-c5nc6ccccc6cc54)c3)cc2)c2ccccc21.
What is the InChIKey of 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline?
The InChIKey is YWZLKKJYJUBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN2/c1-42(2)34-16-5-9-20-39(34)45(40-21-10-6-17-35(40)42)32-24-22-28(23-25-32)29-13-11-14-31(26-29)43-36-18-7-4-15-33(36)41-37(43)27-30-12-3-8-19-38(30)44-41/h3-27H,1-2H3.
What are the key properties of 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline?
10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline has a molecular weight of 574.54 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]phenyl]-[1]benzoborolo[3,2-b]quinoline is sourced from PubChem (CID 164709072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).