2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole

C37H31BN2O3 — CID 144788220

IUPAC2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)c3cc5oc(-c6ccccc6)nc5cc3n4-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C37H31BN2O3/c1-36(2)37(3,4)43-38(42-36)27-15-11-14-25(20-27)26-18-19-32-29(21-26)30-22-34-31(39-35(41-34)24-12-7-5-8-13-24)23-33(30)40(32)28-16-9-6-10-17-28/h5-23H,1-4H3
InChIKeySDXJVPOXEQDSJP-UHFFFAOYSA-N
MW562.48 g/mol
LogP8.56
Rot. Bonds4

About 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole

2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole (PubChem CID 144788220) has the molecular formula C37H31BN2O3 and a molecular weight of 562.48 g/mol. Its IUPAC name is 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole.

Molecular Properties

Compound Name2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole
PubChem CID144788220
Molecular FormulaC37H31BN2O3
Molecular Weight562.48 g/mol
Exact Mass562.24
IUPAC Name2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)c3cc5oc(-c6ccccc6)nc5cc3n4-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C37H31BN2O3/c1-36(2)37(3,4)43-38(42-36)27-15-11-14-25(20-27)26-18-19-32-29(21-26)30-22-34-31(39-35(41-34)24-12-7-5-8-13-24)23-33(30)40(32)28-16-9-6-10-17-28/h5-23H,1-4H3
InChIKeySDXJVPOXEQDSJP-UHFFFAOYSA-N
XLogP8.56
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 58.56
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-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 147786465
5-phenyl-14-(3-phenylphenyl)-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647105
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-[1,3]oxazolo[4,5-b]carbazole
CID 90201671
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145257430
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
1-bromo-3-(3-bromophenyl)benzene;3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;2-phenyl-4,6-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159669749
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
1,5-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole
CID 154596663
3-[9-(3-bromophenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158893263

Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole?
The IUPAC name of 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole (CID 144788220) is 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole.
What is the SMILES notation for 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole?
The canonical SMILES for 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole is CC1(C)OB(c2cccc(-c3ccc4c(c3)c3cc5oc(-c6ccccc6)nc5cc3n4-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole?
The InChIKey is SDXJVPOXEQDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BN2O3/c1-36(2)37(3,4)43-38(42-36)27-15-11-14-25(20-27)26-18-19-32-29(21-26)30-22-34-31(39-35(41-34)24-12-7-5-8-13-24)23-33(30)40(32)28-16-9-6-10-17-28/h5-23H,1-4H3.
What are the key properties of 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole?
2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole has a molecular weight of 562.48 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole is sourced from PubChem (CID 144788220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).