3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C34H29BN2O2 — CID 123576558

IUPAC3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C
InChIInChI=1S/C34H29BN2O2/c1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21H,1-4H3
InChIKeyKODLWGKFZXYFEE-UHFFFAOYSA-N
MW508.43 g/mol
LogP7.57
Rot. Bonds3

About 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 123576558) has the molecular formula C34H29BN2O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID123576558
Molecular FormulaC34H29BN2O2
Molecular Weight508.43 g/mol
Exact Mass508.23
IUPAC Name3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C
InChIInChI=1S/C34H29BN2O2/c1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21H,1-4H3
InChIKeyKODLWGKFZXYFEE-UHFFFAOYSA-N
XLogP7.57
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 123576558) is 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)OB(c2cccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)c2)OC1(C)C.
What is the InChIKey of 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is KODLWGKFZXYFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2O2/c1-33(2)34(3,4)39-35(38-33)25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21H,1-4H3.
What are the key properties of 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 508.43 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 123576558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).