4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine

C138H90Br2N9O2P — CID 158459138

IUPAC4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1.O=C(Nc1ccccc1-c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccccc12)c1ccc(Br)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1
InChIInChI=1S/C54H36N3OP.C42H28BrN3O.C42H26BrN3/c58-59(41-18-6-2-7-19-41,42-20-8-3-9-21-42)43-34-32-38(33-35-43)53-48-36-47(44-22-10-11-23-45(44)52(48)46-24-12-13-25-49(46)55-53)37-28-30-39(31-29-37)54-56-50-26-14-15-27-51(50)57(54)40-16-4-1-5-17-40;43-31-24-22-30(23-25-31)42(47)45-38-15-7-6-14-37(38)36-27-26-33(34-12-4-5-13-35(34)36)28-18-20-29(21-19-28)41-44-39-16-8-9-17-40(39)46(41)32-10-2-1-3-11-32;43-30-24-22-28(23-25-30)41-36-26-35(32-12-4-5-13-33(32)40(36)34-14-6-7-15-37(34)44-41)27-18-20-29(21-19-27)42-45-38-16-8-9-17-39(38)46(42)31-10-2-1-3-11-31/h1-36H;1-27H,(H,45,47);1-26H
InChIKeyHEYJFEIFDKFJPJ-UHFFFAOYSA-N
MW2097.08 g/mol
LogP35.36
Rot. Bonds17

About 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine

4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 158459138) has the molecular formula C138H90Br2N9O2P and a molecular weight of 2097.08 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID158459138
Molecular FormulaC138H90Br2N9O2P
Molecular Weight2097.08 g/mol
Exact Mass2093.53
IUPAC Name4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1.O=C(Nc1ccccc1-c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccccc12)c1ccc(Br)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1
InChIInChI=1S/C54H36N3OP.C42H28BrN3O.C42H26BrN3/c58-59(41-18-6-2-7-19-41,42-20-8-3-9-21-42)43-34-32-38(33-35-43)53-48-36-47(44-22-10-11-23-45(44)52(48)46-24-12-13-25-49(46)55-53)37-28-30-39(31-29-37)54-56-50-26-14-15-27-51(50)57(54)40-16-4-1-5-17-40;43-31-24-22-30(23-25-31)42(47)45-38-15-7-6-14-37(38)36-27-26-33(34-12-4-5-13-35(34)36)28-18-20-29(21-19-28)41-44-39-16-8-9-17-40(39)46(41)32-10-2-1-3-11-32;43-30-24-22-28(23-25-30)41-36-26-35(32-12-4-5-13-33(32)40(36)34-14-6-7-15-37(34)44-41)27-18-20-29(21-19-27)42-45-38-16-8-9-17-39(38)46(42)31-10-2-1-3-11-31/h1-36H;1-27H,(H,45,47);1-26H
InChIKeyHEYJFEIFDKFJPJ-UHFFFAOYSA-N
XLogP35.36
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002097.08
LogP ≤ 535.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine (CID 158459138) is 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine is Brc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1.O=C(Nc1ccccc1-c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccccc12)c1ccc(Br)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)c2ccccc23)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is HEYJFEIFDKFJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N3OP.C42H28BrN3O.C42H26BrN3/c58-59(41-18-6-2-7-19-41,42-20-8-3-9-21-42)43-34-32-38(33-35-43)53-48-36-47(44-22-10-11-23-45(44)52(48)46-24-12-13-25-49(46)55-53)37-28-30-39(31-29-37)54-56-50-26-14-15-27-51(50)57(54)40-16-4-1-5-17-40;43-31-24-22-30(23-25-31)42(47)45-38-15-7-6-14-37(38)36-27-26-33(34-12-4-5-13-35(34)36)28-18-20-29(21-19-28)41-44-39-16-8-9-17-40(39)46(41)32-10-2-1-3-11-32;43-30-24-22-28(23-25-30)41-36-26-35(32-12-4-5-13-33(32)40(36)34-14-6-7-15-37(34)44-41)27-18-20-29(21-19-27)42-45-38-16-8-9-17-39(38)46(42)31-10-2-1-3-11-31/h1-36H;1-27H,(H,45,47);1-26H.
What are the key properties of 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine?
4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 2097.08 g/mol, XLogP of 35.36, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzamide;6-(4-bromophenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine;6-(4-diphenylphosphorylphenyl)-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 158459138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).