(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane

C59H34BN3OS2 — CID 171430425

IUPAC(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane
SMILESc1ccc2cc3oc(-c4ccc(B(c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C59H34BN3OS2/c1-2-12-39-34-52-51(33-38(39)11-1)61-57(64-52)35-21-27-40(28-22-35)60(41-29-23-36(24-30-41)58-62-53-47-17-7-3-13-43(47)45-15-5-9-19-49(45)55(53)65-58)42-31-25-37(26-32-42)59-63-54-48-18-8-4-14-44(48)46-16-6-10-20-50(46)56(54)66-59/h1-34H
InChIKeyQDYAWFCBFMBZKW-UHFFFAOYSA-N
MW875.89 g/mol
LogP14.33
Rot. Bonds6

About (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane

(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane (PubChem CID 171430425) has the molecular formula C59H34BN3OS2 and a molecular weight of 875.89 g/mol. Its IUPAC name is (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane.

Molecular Properties

Compound Name(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane
PubChem CID171430425
Molecular FormulaC59H34BN3OS2
Molecular Weight875.89 g/mol
Exact Mass875.22
IUPAC Name(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane
SMILESc1ccc2cc3oc(-c4ccc(B(c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C59H34BN3OS2/c1-2-12-39-34-52-51(33-38(39)11-1)61-57(64-52)35-21-27-40(28-22-35)60(41-29-23-36(24-30-41)58-62-53-47-17-7-3-13-43(47)45-15-5-9-19-49(45)55(53)65-58)42-31-25-37(26-32-42)59-63-54-48-18-8-4-14-44(48)46-16-6-10-20-50(46)56(54)66-59/h1-34H
InChIKeyQDYAWFCBFMBZKW-UHFFFAOYSA-N
XLogP14.33
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.89
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane
CID 171430424
(4-benzo[f][1,3]benzoxazol-2-ylphenyl)methanamine
CID 130449908
2,7-bis(4-naphthalen-1-ylphenyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314088
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
6-naphthalen-2-yl-N,N-bis(4-naphtho[2,1-f][1,3]benzoxazol-9-ylphenyl)naphthalen-2-amine
CID 164939320
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-ylphenanthro[9,10-d][1,3]thiazole
CID 163592053
N-dibenzofuran-3-yl-7-[4-[6-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenanthro[9,10-d][1,3]thiazol-2-yl]phenyl]-N-[4-(2-phenylphenanthro[10,9-d][1,3]thiazol-6-yl)phenyl]dibenzofuran-3-amine
CID 163891092
N-phenyl-N-[4-(6-phenylphenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]dibenzofuran-2-amine
CID 171747668
2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314051
8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455546
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
2-[3-(N-dibenzofuran-2-ylanilino)phenyl]-N-phenyl-N-(4-phenylphenyl)phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747492

Frequently Asked Questions

What is the IUPAC name of (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane?
The IUPAC name of (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane (CID 171430425) is (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane.
What is the SMILES notation for (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane?
The canonical SMILES for (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane is c1ccc2cc3oc(-c4ccc(B(c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)c5ccc(-c6nc7c8ccccc8c8ccccc8c7s6)cc5)cc4)nc3cc2c1.
What is the InChIKey of (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane?
The InChIKey is QDYAWFCBFMBZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34BN3OS2/c1-2-12-39-34-52-51(33-38(39)11-1)61-57(64-52)35-21-27-40(28-22-35)60(41-29-23-36(24-30-41)58-62-53-47-17-7-3-13-43(47)45-15-5-9-19-49(45)55(53)65-58)42-31-25-37(26-32-42)59-63-54-48-18-8-4-14-44(48)46-16-6-10-20-50(46)56(54)66-59/h1-34H.
What are the key properties of (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane?
(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane has a molecular weight of 875.89 g/mol, XLogP of 14.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzo[f][1,3]benzoxazol-2-ylphenyl)-bis(4-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)borane is sourced from PubChem (CID 171430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).