5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine

C122H89B2Br2N9O9 — CID 161487938

IUPAC5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ncccc12.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ncccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ccc(Br)c2cccnc12.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)26-18-17-25(29-22(26)13-9-19-34-29)30-24-16-15-20-10-5-6-11-21(20)28(24)23-12-7-8-14-27(23)35-30;27-23-15-14-22(25-21(23)12-6-16-28-25)26(30)29-24-13-4-3-10-20(24)19-11-5-8-17-7-1-2-9-18(17)19;27-22-14-13-21(25-18(22)9-5-15-28-25)26-20-12-11-16-6-1-2-7-17(16)24(20)19-8-3-4-10-23(19)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
InChIKeyWFFIJHWEVFKDLZ-UHFFFAOYSA-N
MW2006.54 g/mol
LogP29.42
Rot. Bonds11

About 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine

5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine (PubChem CID 161487938) has the molecular formula C122H89B2Br2N9O9 and a molecular weight of 2006.54 g/mol. Its IUPAC name is 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine.

Molecular Properties

Compound Name5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine
PubChem CID161487938
Molecular FormulaC122H89B2Br2N9O9
Molecular Weight2006.54 g/mol
Exact Mass2003.53
IUPAC Name5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine
SMILESBrc1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ncccc12.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ncccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ccc(Br)c2cccnc12.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)26-18-17-25(29-22(26)13-9-19-34-29)30-24-16-15-20-10-5-6-11-21(20)28(24)23-12-7-8-14-27(23)35-30;27-23-15-14-22(25-21(23)12-6-16-28-25)26(30)29-24-13-4-3-10-20(24)19-11-5-8-17-7-1-2-9-18(17)19;27-22-14-13-21(25-18(22)9-5-15-28-25)26-20-12-11-16-6-1-2-7-17(16)24(20)19-8-3-4-10-23(19)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
InChIKeyWFFIJHWEVFKDLZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine?
The IUPAC name of 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine (CID 161487938) is 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine.
What is the SMILES notation for 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine?
The canonical SMILES for 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine is Brc1ccc(-c2nc3ccccc3c3c2ccc2ccccc23)c2ncccc12.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c3ccc3ccccc34)c3ncccc23)OC1(C)C.Nc1ccccc1-c1cccc2ccccc12.O=C(Nc1ccccc1-c1cccc2ccccc12)c1ccc(Br)c2cccnc12.O=[N+]([O-])c1ccccc1-c1cccc2ccccc12.O=[N+]([O-])c1ccccc1B(O)O.
What is the InChIKey of 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine?
The InChIKey is WFFIJHWEVFKDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BN2O2.C26H17BrN2O.C26H15BrN2.C16H11NO2.C16H13N.C6H6BNO4/c1-31(2)32(3,4)37-33(36-31)26-18-17-25(29-22(26)13-9-19-34-29)30-24-16-15-20-10-5-6-11-21(20)28(24)23-12-7-8-14-27(23)35-30;27-23-15-14-22(25-21(23)12-6-16-28-25)26(30)29-24-13-4-3-10-20(24)19-11-5-8-17-7-1-2-9-18(17)19;27-22-14-13-21(25-18(22)9-5-15-28-25)26-20-12-11-16-6-1-2-7-17(16)24(20)19-8-3-4-10-23(19)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 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine?
5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-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 5-bromo-N-(2-naphthalen-1-ylphenyl)quinoline-8-carboxamide;6-(5-bromoquinolin-8-yl)benzo[k]phenanthridine;2-naphthalen-1-ylaniline;(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)naphthalene;6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]benzo[k]phenanthridine is sourced from PubChem (CID 161487938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).