7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine

C40H35BN2O2 — CID 140877009

IUPAC7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12
InChIInChI=1S/C40H35BN2O2/c1-24-33-29-19-13-14-20-31(29)42-37(26-15-9-7-10-16-26)35(33)25(2)34-30-22-21-28(41-44-39(3,4)40(5,6)45-41)23-32(30)43-38(36(24)34)27-17-11-8-12-18-27/h7-23H,1-6H3
InChIKeyQRBZAWPJVGHFLQ-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.34
Rot. Bonds3

About 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine

7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine (PubChem CID 140877009) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine
PubChem CID140877009
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC Name7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12
InChIInChI=1S/C40H35BN2O2/c1-24-33-29-19-13-14-20-31(29)42-37(26-15-9-7-10-16-26)35(33)25(2)34-30-22-21-28(41-44-39(3,4)40(5,6)45-41)23-32(30)43-38(36(24)34)27-17-11-8-12-18-27/h7-23H,1-6H3
InChIKeyQRBZAWPJVGHFLQ-UHFFFAOYSA-N
XLogP9.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 59.34
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_2', '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 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine?
The IUPAC name of 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine (CID 140877009) is 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine.
What is the SMILES notation for 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine?
The canonical SMILES for 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccccc3)nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12.
What is the InChIKey of 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine?
The InChIKey is QRBZAWPJVGHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-24-33-29-19-13-14-20-31(29)42-37(26-15-9-7-10-16-26)35(33)25(2)34-30-22-21-28(41-44-39(3,4)40(5,6)45-41)23-32(30)43-38(36(24)34)27-17-11-8-12-18-27/h7-23H,1-6H3.
What are the key properties of 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine?
7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine has a molecular weight of 586.54 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-dimethyl-6,13-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolino[4,3-j]phenanthridine is sourced from PubChem (CID 140877009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).