2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile

C80H56BBrN8O2 — CID 158680918

IUPAC2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
SMILESBrc1ccc2ccc3cccnc3c2n1.N#Cc1ccc2c(c1)c1cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C37H22N4.C31H27BN2O2.C12H7BrN2/c38-23-24-8-18-34-31(21-24)32-22-29(16-19-35(32)41(34)30-6-2-1-3-7-30)25-9-11-26(12-10-25)33-17-15-28-14-13-27-5-4-20-39-36(27)37(28)40-33;1-30(2)31(3,4)36-32(35-30)23-14-11-21(12-15-23)22-13-17-28-26(19-22)27-20-24(33-5)16-18-29(27)34(28)25-9-7-6-8-10-25;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-22H;6-20H,1-4H3;1-7H
InChIKeyIFCPTPAJNCTPJE-UHFFFAOYSA-N
MW1252.10 g/mol
LogP19.93
Rot. Bonds6

About 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile

2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 158680918) has the molecular formula C80H56BBrN8O2 and a molecular weight of 1252.10 g/mol. Its IUPAC name is 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
PubChem CID158680918
Molecular FormulaC80H56BBrN8O2
Molecular Weight1252.10 g/mol
Exact Mass1250.38
IUPAC Name2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
SMILESBrc1ccc2ccc3cccnc3c2n1.N#Cc1ccc2c(c1)c1cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C37H22N4.C31H27BN2O2.C12H7BrN2/c38-23-24-8-18-34-31(21-24)32-22-29(16-19-35(32)41(34)30-6-2-1-3-7-30)25-9-11-26(12-10-25)33-17-15-28-14-13-27-5-4-20-39-36(27)37(28)40-33;1-30(2)31(3,4)36-32(35-30)23-14-11-21(12-15-23)22-13-17-28-26(19-22)27-20-24(33-5)16-18-29(27)34(28)25-9-7-6-8-10-25;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-22H;6-20H,1-4H3;1-7H
InChIKeyIFCPTPAJNCTPJE-UHFFFAOYSA-N
XLogP19.93
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.10
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile with MolForge

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Related Compounds

3-[9-[6-[3,6-Bis(1,10-phenanthrolin-3-yl)carbazol-9-yl]-9-ethylcarbazol-3-yl]-6-(1,10-phenanthrolin-3-yl)carbazol-3-yl]-1,10-phenanthroline
CID 57591932
N-(4-carbazol-9-yl-2,5-dimethylphenyl)-N-[4-[3-[4-(4-carbazol-9-yl-2,5-dimethyl-N-quinolin-8-ylanilino)phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501070
N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3,6-dimethylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501120
N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3,6-diethylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501128
N-[4-(3-methylcarbazol-9-yl)phenyl]-N-[4-[3-[4-[4-(3-methylcarbazol-9-yl)-N-quinolin-8-ylanilino]phenyl]quinoxalin-2-yl]phenyl]quinolin-8-amine
CID 59501129
1-Methyl-3-[4-[4-(6-methylquinolin-8-yl)piperazin-1-yl]cyclohexyl]indole-5-carbonitrile
CID 91001821
5-[4-[3-(1,10-phenanthrolin-4-yl)-5-[4-[8-(N-phenylanilino)pyrido[4,3-b]indol-5-yl]phenyl]phenyl]phenyl]-N,N-diphenylpyrido[4,3-b]indol-8-amine
CID 135252595
9-[4-[2,3-Diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole
CID 149011642
16-[4-(12,16,16,20-Tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene
CID 155644563
6-Bromopyridine-3-carbonitrile;3-[9-[4-(5-isocyano-2-pyridinyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;molecular hydrogen
CID 157065813
9-[4-(5-Bromo-2-pyridinyl)phenyl]carbazole;2,5-dibromopyridine;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157131577
N-(4-carbazol-9-ylphenyl)-4-(7,10-dimethylphenanthro[9,10-b]pyrazin-3-yl)-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-(7,10-diphenylphenanthro[9,10-b]pyrazin-3-yl)-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-N-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)naphthalen-1-amine
CID 157157488

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The IUPAC name of 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile (CID 158680918) is 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile.
What is the SMILES notation for 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The canonical SMILES for 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile is Brc1ccc2ccc3cccnc3c2n1.N#Cc1ccc2c(c1)c1cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The InChIKey is IFCPTPAJNCTPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4.C31H27BN2O2.C12H7BrN2/c38-23-24-8-18-34-31(21-24)32-22-29(16-19-35(32)41(34)30-6-2-1-3-7-30)25-9-11-26(12-10-25)33-17-15-28-14-13-27-5-4-20-39-36(27)37(28)40-33;1-30(2)31(3,4)36-32(35-30)23-14-11-21(12-15-23)22-13-17-28-26(19-22)27-20-24(33-5)16-18-29(27)34(28)25-9-7-6-8-10-25;13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-22H;6-20H,1-4H3;1-7H.
What are the key properties of 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile?
2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile has a molecular weight of 1252.10 g/mol, XLogP of 19.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,10-phenanthroline;3-isocyano-9-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;6-[4-(1,10-phenanthrolin-2-yl)phenyl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 158680918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).