10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

C90H67BN4O2 — CID 157366789

IUPAC10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESCC1(C)OB(c2ccc(-c3cccc4c(-c5cccc(-c6ccccc6)c5)nc5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2cccc(-c3nc4ccccc4c4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cccc34)c2)cc1
InChIInChI=1S/C53H35N3.C37H32BNO2/c1-4-14-36(15-5-1)43-20-12-21-44(34-43)52-47-24-13-23-45(51(47)46-22-10-11-25-48(46)54-52)39-30-26-37(27-31-39)38-28-32-41(33-29-38)50-35-49(40-16-6-2-7-17-40)55-53(56-50)42-18-8-3-9-19-42;1-36(2)37(3,4)41-38(40-36)29-22-20-26(21-23-29)30-17-11-18-32-34(30)31-16-8-9-19-33(31)39-35(32)28-15-10-14-27(24-28)25-12-6-5-7-13-25/h1-35H;5-24H,1-4H3
InChIKeyBJGYDMYHLRWMIM-UHFFFAOYSA-N
MW1247.36 g/mol
LogP22.54
Rot. Bonds11

About 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine

10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (PubChem CID 157366789) has the molecular formula C90H67BN4O2 and a molecular weight of 1247.36 g/mol. Its IUPAC name is 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.

Molecular Properties

Compound Name10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
PubChem CID157366789
Molecular FormulaC90H67BN4O2
Molecular Weight1247.36 g/mol
Exact Mass1246.54
IUPAC Name10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine
SMILESCC1(C)OB(c2ccc(-c3cccc4c(-c5cccc(-c6ccccc6)c5)nc5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2cccc(-c3nc4ccccc4c4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cccc34)c2)cc1
InChIInChI=1S/C53H35N3.C37H32BNO2/c1-4-14-36(15-5-1)43-20-12-21-44(34-43)52-47-24-13-23-45(51(47)46-22-10-11-25-48(46)54-52)39-30-26-37(27-31-39)38-28-32-41(33-29-38)50-35-49(40-16-6-2-7-17-40)55-53(56-50)42-18-8-3-9-19-42;1-36(2)37(3,4)41-38(40-36)29-22-20-26(21-23-29)30-17-11-18-32-34(30)31-16-8-9-19-33(31)39-35(32)28-15-10-14-27(24-28)25-12-6-5-7-13-25/h1-35H;5-24H,1-4H3
InChIKeyBJGYDMYHLRWMIM-UHFFFAOYSA-N
XLogP22.54
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.36
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine with MolForge

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Related Compounds

4-phenyl-6-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140797020
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548653
2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
CID 140796956
2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549212
4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 58789449
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
CID 146548752

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The IUPAC name of 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine (CID 157366789) is 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine.
What is the SMILES notation for 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The canonical SMILES for 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is CC1(C)OB(c2ccc(-c3cccc4c(-c5cccc(-c6ccccc6)c5)nc5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2cccc(-c3nc4ccccc4c4c(-c5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cccc34)c2)cc1.
What is the InChIKey of 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
The InChIKey is BJGYDMYHLRWMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3.C37H32BNO2/c1-4-14-36(15-5-1)43-20-12-21-44(34-43)52-47-24-13-23-45(51(47)46-22-10-11-25-48(46)54-52)39-30-26-37(27-31-39)38-28-32-41(33-29-38)50-35-49(40-16-6-2-7-17-40)55-53(56-50)42-18-8-3-9-19-42;1-36(2)37(3,4)41-38(40-36)29-22-20-26(21-23-29)30-17-11-18-32-34(30)31-16-8-9-19-33(31)39-35(32)28-15-10-14-27(24-28)25-12-6-5-7-13-25/h1-35H;5-24H,1-4H3.
What are the key properties of 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine?
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine has a molecular weight of 1247.36 g/mol, XLogP of 22.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)phenanthridine;6-(3-phenylphenyl)-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthridine is sourced from PubChem (CID 157366789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).