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

C46H39BN2O2 — CID 140877006

IUPAC7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12
InChIInChI=1S/C46H39BN2O2/c1-28-39-35-22-13-14-23-37(35)48-43(30-16-9-7-10-17-30)41(39)29(2)40-36-25-24-33(27-38(36)49-44(42(28)40)31-18-11-8-12-19-31)32-20-15-21-34(26-32)47-50-45(3,4)46(5,6)51-47/h7-27H,1-6H3
InChIKeyMTXXYVXIJNOKHH-UHFFFAOYSA-N
MW662.64 g/mol
LogP11.01
Rot. Bonds4

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

7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine (PubChem CID 140877006) has the molecular formula C46H39BN2O2 and a molecular weight of 662.64 g/mol. Its IUPAC name is 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine
PubChem CID140877006
Molecular FormulaC46H39BN2O2
Molecular Weight662.64 g/mol
Exact Mass662.31
IUPAC Name7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccccc3)nc3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12
InChIInChI=1S/C46H39BN2O2/c1-28-39-35-22-13-14-23-37(35)48-43(30-16-9-7-10-17-30)41(39)29(2)40-36-25-24-33(27-38(36)49-44(42(28)40)31-18-11-8-12-19-31)32-20-15-21-34(26-32)47-50-45(3,4)46(5,6)51-47/h7-27H,1-6H3
InChIKeyMTXXYVXIJNOKHH-UHFFFAOYSA-N
XLogP11.01
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 511.01
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine?
The IUPAC name of 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine (CID 140877006) is 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine.
What is the SMILES notation for 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine?
The canonical SMILES for 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccccc3)nc3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)ccc3c2c(C)c2c(-c3ccccc3)nc3ccccc3c12.
What is the InChIKey of 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine?
The InChIKey is MTXXYVXIJNOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2O2/c1-28-39-35-22-13-14-23-37(35)48-43(30-16-9-7-10-17-30)41(39)29(2)40-36-25-24-33(27-38(36)49-44(42(28)40)31-18-11-8-12-19-31)32-20-15-21-34(26-32)47-50-45(3,4)46(5,6)51-47/h7-27H,1-6H3.
What are the key properties of 7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine?
7,14-dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine has a molecular weight of 662.64 g/mol, XLogP of 11.01, 4 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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine is sourced from PubChem (CID 140877006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).