6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine

C122H89B2Br2N9O9 — CID 157330467

IUPAC6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
SMILESBrc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ccccc12.CC1(C)OB(c2cnc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ccccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ncc(Br)c2ccccc12.O=[N+]([O-])c1ccccc1-c1cccc2ccccc12.O=[N+]([O-])c1ccccc1B(O)O
InChIInChI=1S/C32H27BN2O2.C26H17BrN2O.C26H15BrN2.C16H11NO2.C16H13N.C6H6BNO4/c1-31(2)32(3,4)37-33(36-31)26-19-34-29(23-14-8-7-13-22(23)26)30-25-18-17-20-11-5-6-12-21(20)28(25)24-15-9-10-16-27(24)35-30;27-23-16-28-25(22-13-4-3-11-20(22)23)26(30)29-24-15-6-5-12-21(24)19-14-7-9-17-8-1-2-10-18(17)19;27-22-15-28-25(19-10-4-3-9-18(19)22)26-21-14-13-16-7-1-2-8-17(16)24(21)20-11-5-6-12-23(20)29-26;18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-19H,1-4H3;1-16H,(H,29,30);1-15H;1-11H;1-11H,17H2;1-4,9-10H
InChIKeyBFFNHJQSZRPLDE-UHFFFAOYSA-N
MW2006.54 g/mol
LogP29.42
Rot. Bonds11

About 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine

6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine (PubChem CID 157330467) has the molecular formula C122H89B2Br2N9O9 and a molecular weight of 2006.54 g/mol. Its IUPAC name is 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
PubChem CID157330467
Molecular FormulaC122H89B2Br2N9O9
Molecular Weight2006.54 g/mol
Exact Mass2003.53
IUPAC Name6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine
SMILESBrc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ccccc12.CC1(C)OB(c2cnc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ccccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ncc(Br)c2ccccc12.O=[N+]([O-])c1ccccc1-c1cccc2ccccc12.O=[N+]([O-])c1ccccc1B(O)O
InChIInChI=1S/C32H27BN2O2.C26H17BrN2O.C26H15BrN2.C16H11NO2.C16H13N.C6H6BNO4/c1-31(2)32(3,4)37-33(36-31)26-19-34-29(23-14-8-7-13-22(23)26)30-25-18-17-20-11-5-6-12-21(20)28(25)24-15-9-10-16-27(24)35-30;27-23-16-28-25(22-13-4-3-11-20(22)23)26(30)29-24-15-6-5-12-21(24)19-14-7-9-17-8-1-2-10-18(17)19;27-22-15-28-25(19-10-4-3-9-18(19)22)26-21-14-13-16-7-1-2-8-17(16)24(21)20-11-5-6-12-23(20)29-26;18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-19H,1-4H3;1-16H,(H,29,30);1-15H;1-11H;1-11H,17H2;1-4,9-10H
InChIKeyBFFNHJQSZRPLDE-UHFFFAOYSA-N
XLogP29.42
TPSA264.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.54
LogP ≤ 529.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The IUPAC name of 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine (CID 157330467) is 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine.
What is the SMILES notation for 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The canonical SMILES for 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine is Brc1cnc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ccccc12.CC1(C)OB(c2cnc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ccccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ncc(Br)c2ccccc12.O=[N+]([O-])c1ccccc1-c1cccc2ccccc12.O=[N+]([O-])c1ccccc1B(O)O.
What is the InChIKey of 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
The InChIKey is BFFNHJQSZRPLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BN2O2.C26H17BrN2O.C26H15BrN2.C16H11NO2.C16H13N.C6H6BNO4/c1-31(2)32(3,4)37-33(36-31)26-19-34-29(23-14-8-7-13-22(23)26)30-25-18-17-20-11-5-6-12-21(20)28(25)24-15-9-10-16-27(24)35-30;27-23-16-28-25(22-13-4-3-11-20(22)23)26(30)29-24-15-6-5-12-21(24)19-14-7-9-17-8-1-2-10-18(17)19;27-22-15-28-25(19-10-4-3-9-18(19)22)26-21-14-13-16-7-1-2-8-17(16)24(21)20-11-5-6-12-23(20)29-26;18-17(19)16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h5-19H,1-4H3;1-16H,(H,29,30);1-15H;1-11H;1-11H,17H2;1-4,9-10H.
What are the key properties of 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine?
6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine has a molecular weight of 2006.54 g/mol, XLogP of 29.42, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoisoquinolin-1-yl)benzo[k]phenanthridine;4-bromo-N-(2-naphthalen-1-ylphenyl)isoquinoline-1-carboxamide;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]benzo[k]phenanthridine is sourced from PubChem (CID 157330467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).