2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole

C29H19BN2O2S — CID 156625673

IUPAC2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(B5Oc6ccccc6S5)c4)cc32)nc1
InChIInChI=1S/C29H19BN2O2S/c1-2-11-25-23(10-1)24-16-15-22(19-26(24)32(25)29-14-5-6-17-31-29)33-21-9-7-8-20(18-21)30-34-27-12-3-4-13-28(27)35-30/h1-19H
InChIKeyHXZRDJVUHCDJDA-UHFFFAOYSA-N
MW470.36 g/mol
LogP6.85
Rot. Bonds4

About 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole

2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 156625673) has the molecular formula C29H19BN2O2S and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID156625673
Molecular FormulaC29H19BN2O2S
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC Name2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(B5Oc6ccccc6S5)c4)cc32)nc1
InChIInChI=1S/C29H19BN2O2S/c1-2-11-25-23(10-1)24-16-15-22(19-26(24)32(25)29-14-5-6-17-31-29)33-21-9-7-8-20(18-21)30-34-27-12-3-4-13-28(27)35-30/h1-19H
InChIKeyHXZRDJVUHCDJDA-UHFFFAOYSA-N
XLogP6.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,3-oxazole
CID 141495117
9-pyridin-2-yl-2-[3-(5-pyridin-3-ylpyrazol-1-yl)phenoxy]carbazole
CID 140729993
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-(3-quinolin-2-ylphenoxy)carbazole
CID 161376299
2-(3-indazol-2-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140730409
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
10-[1-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]pyrazol-4-yl]phenoxazine
CID 140730449
6-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[1,5-f]phenanthridine
CID 153411413
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950405
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole (CID 156625673) is 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole is c1ccc(-n2c3ccccc3c3ccc(Oc4cccc(B5Oc6ccccc6S5)c4)cc32)nc1.
What is the InChIKey of 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is HXZRDJVUHCDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BN2O2S/c1-2-11-25-23(10-1)24-16-15-22(19-26(24)32(25)29-14-5-6-17-31-29)33-21-9-7-8-20(18-21)30-34-27-12-3-4-13-28(27)35-30/h1-19H.
What are the key properties of 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 470.36 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 156625673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).