9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole

C31H23BN2O3 — CID 156625688

IUPAC9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole
SMILESCc1ccc2c(c1)c1cc(C)cnc1n2-c1cccc(Oc2cccc(B3Oc4ccccc4O3)c2)c1
InChIInChI=1S/C31H23BN2O3/c1-20-13-14-28-26(15-20)27-16-21(2)19-33-31(27)34(28)23-8-6-10-25(18-23)35-24-9-5-7-22(17-24)32-36-29-11-3-4-12-30(29)37-32/h3-19H,1-2H3
InChIKeyPHLSQPSNUNHBEQ-UHFFFAOYSA-N
MW482.35 g/mol
LogP6.75
Rot. Bonds4

About 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole

9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole (PubChem CID 156625688) has the molecular formula C31H23BN2O3 and a molecular weight of 482.35 g/mol. Its IUPAC name is 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole.

Molecular Properties

Compound Name9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole
PubChem CID156625688
Molecular FormulaC31H23BN2O3
Molecular Weight482.35 g/mol
Exact Mass482.18
IUPAC Name9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole
SMILESCc1ccc2c(c1)c1cc(C)cnc1n2-c1cccc(Oc2cccc(B3Oc4ccccc4O3)c2)c1
InChIInChI=1S/C31H23BN2O3/c1-20-13-14-28-26(15-20)27-16-21(2)19-33-31(27)34(28)23-8-6-10-25(18-23)35-24-9-5-7-22(17-24)32-36-29-11-3-4-12-30(29)37-32/h3-19H,1-2H3
InChIKeyPHLSQPSNUNHBEQ-UHFFFAOYSA-N
XLogP6.75
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole with MolForge

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Related Compounds

9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)
CID 156625687
3-methyl-9-phenylpyrido[2,3-b]indole
CID 140770387
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075
5,8-dimethyl-3-[2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazol-9-yl]pyrido[4,3-b]indole
CID 162475982
3-(1,3,2-benzodioxaborol-2-yl)-6-bromo-9-(4-butoxyphenyl)carbazole
CID 59244094
[1-[3-(6-methyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-2-ylidene]platinum
CID 176871184
3-[2-[3-(3,6-diphenyl-2H-benzimidazol-1-yl)phenoxy]carbazol-9-yl]-5,8-dimethylpyrido[4,3-b]indole
CID 162476242
9-(3-carbazol-9-ylphenyl)-3-(2-methylcarbazol-9-yl)carbazole
CID 170201856
2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 156625673
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3,6-dimethylcarbazole
CID 163727345
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-ylphenyl)carbazole;3,6-dimethyl-9-phenylcarbazole;ethane;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159290394
7-methyl-9-phenylpyrido[2,3-b]indole
CID 140770345

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole?
The IUPAC name of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole (CID 156625688) is 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole.
What is the SMILES notation for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole?
The canonical SMILES for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole is Cc1ccc2c(c1)c1cc(C)cnc1n2-c1cccc(Oc2cccc(B3Oc4ccccc4O3)c2)c1.
What is the InChIKey of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole?
The InChIKey is PHLSQPSNUNHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BN2O3/c1-20-13-14-28-26(15-20)27-16-21(2)19-33-31(27)34(28)23-8-6-10-25(18-23)35-24-9-5-7-22(17-24)32-36-29-11-3-4-12-30(29)37-32/h3-19H,1-2H3.
What are the key properties of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole?
9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole has a molecular weight of 482.35 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)phenoxy]phenyl]-3,6-dimethylpyrido[2,3-b]indole is sourced from PubChem (CID 156625688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).