2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole

C34H24BNO2 — CID 159043877

IUPAC2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole
SMILESCC1(C)c2ccccc2B(c2ccc(-c3nc4cc5oc6ccccc6c5cc4o3)cc2)c2ccccc21
InChIInChI=1S/C34H24BNO2/c1-34(2)25-10-4-6-12-27(25)35(28-13-7-5-11-26(28)34)22-17-15-21(16-18-22)33-36-29-20-31-24(19-32(29)38-33)23-9-3-8-14-30(23)37-31/h3-20H,1-2H3
InChIKeyMHKQTTCRRPRYSI-UHFFFAOYSA-N
MW489.38 g/mol
LogP6.55
Rot. Bonds2

About 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole

2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole (PubChem CID 159043877) has the molecular formula C34H24BNO2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole
PubChem CID159043877
Molecular FormulaC34H24BNO2
Molecular Weight489.38 g/mol
Exact Mass489.19
IUPAC Name2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole
SMILESCC1(C)c2ccccc2B(c2ccc(-c3nc4cc5oc6ccccc6c5cc4o3)cc2)c2ccccc21
InChIInChI=1S/C34H24BNO2/c1-34(2)25-10-4-6-12-27(25)35(28-13-7-5-11-26(28)34)22-17-15-21(16-18-22)33-36-29-20-31-24(19-32(29)38-33)23-9-3-8-14-30(23)37-31/h3-20H,1-2H3
InChIKeyMHKQTTCRRPRYSI-UHFFFAOYSA-N
XLogP6.55
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-dibenzofuran-2-yl-3-N-[4-(9,9-dimethylindeno[1,2-f][1,3]benzoxazol-2-yl)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 172504242
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
2-methyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 20610547
N-(9,9-dimethylfluoren-3-yl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128802
N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-3-amine
CID 167128906
4,5,6,7-tetradeuterio-2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]-5-(4,5,6,7-tetradeuterio-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 164803737
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-3-amine
CID 167129878
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-4-amine
CID 167129875
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-2-amine
CID 167127808
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167127727
N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 167128842

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole?
The IUPAC name of 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole (CID 159043877) is 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole.
What is the SMILES notation for 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole?
The canonical SMILES for 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole is CC1(C)c2ccccc2B(c2ccc(-c3nc4cc5oc6ccccc6c5cc4o3)cc2)c2ccccc21.
What is the InChIKey of 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole?
The InChIKey is MHKQTTCRRPRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BNO2/c1-34(2)25-10-4-6-12-27(25)35(28-13-7-5-11-26(28)34)22-17-15-21(16-18-22)33-36-29-20-31-24(19-32(29)38-33)23-9-3-8-14-30(23)37-31/h3-20H,1-2H3.
What are the key properties of 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole?
2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole has a molecular weight of 489.38 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]-[1]benzofuro[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 159043877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).