2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C109H78BBrN6O2 — CID 158881908

IUPAC2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESBrc1c2ccccc2c(-c2cccc(-c3ccncc3)n2)c2ccccc12.C.CC1(C)OB(c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)OC1(C)C.c1ccc(-c2nc3c4ccccc4ccc3c3c2cc(-c2c4ccccc4c(-c4cccc(-c5ccncc5)n4)c4ccccc24)c2ccccc23)cc1
InChIInChI=1S/C51H31N3.C33H28BNO2.C24H15BrN2.CH4/c1-2-14-34(15-3-1)50-44-31-43(36-17-6-7-18-37(36)48(44)42-26-25-32-13-4-5-16-35(32)51(42)54-50)47-38-19-8-10-21-40(38)49(41-22-11-9-20-39(41)47)46-24-12-23-45(53-46)33-27-29-52-30-28-33;1-32(2)33(3,4)37-34(36-32)28-20-27-29(25-17-11-10-16-24(25)28)26-19-18-21-12-8-9-15-23(21)31(26)35-30(27)22-13-6-5-7-14-22;25-24-19-8-3-1-6-17(19)23(18-7-2-4-9-20(18)24)22-11-5-10-21(27-22)16-12-14-26-15-13-16;/h1-31H;5-20H,1-4H3;1-15H;1H4
InChIKeyJDDBOWVGBKYKBM-UHFFFAOYSA-N
MW1594.58 g/mol
LogP28.64
Rot. Bonds8

About 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 158881908) has the molecular formula C109H78BBrN6O2 and a molecular weight of 1594.58 g/mol. Its IUPAC name is 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID158881908
Molecular FormulaC109H78BBrN6O2
Molecular Weight1594.58 g/mol
Exact Mass1592.55
IUPAC Name2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESBrc1c2ccccc2c(-c2cccc(-c3ccncc3)n2)c2ccccc12.C.CC1(C)OB(c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)OC1(C)C.c1ccc(-c2nc3c4ccccc4ccc3c3c2cc(-c2c4ccccc4c(-c4cccc(-c5ccncc5)n4)c4ccccc24)c2ccccc23)cc1
InChIInChI=1S/C51H31N3.C33H28BNO2.C24H15BrN2.CH4/c1-2-14-34(15-3-1)50-44-31-43(36-17-6-7-18-37(36)48(44)42-26-25-32-13-4-5-16-35(32)51(42)54-50)47-38-19-8-10-21-40(38)49(41-22-11-9-20-39(41)47)46-24-12-23-45(53-46)33-27-29-52-30-28-33;1-32(2)33(3,4)37-34(36-32)28-20-27-29(25-17-11-10-16-24(25)28)26-19-18-21-12-8-9-15-23(21)31(26)35-30(27)22-13-6-5-7-14-22;25-24-19-8-3-1-6-17(19)23(18-7-2-4-9-20(18)24)22-11-5-10-21(27-22)16-12-14-26-15-13-16;/h1-31H;5-20H,1-4H3;1-15H;1H4
InChIKeyJDDBOWVGBKYKBM-UHFFFAOYSA-N
XLogP28.64
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.58
LogP ≤ 528.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

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Related Compounds

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CID 158163663
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527
3-[2-[4-[2-[2-(4-Bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 102217683
2-(4-Bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 102217685
6-Bromo-12-(7,12-diphenylbenzo[k]fluoranthen-3-yl)quinolino[8,7-h]quinoline
CID 68006669
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-6,19-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene
CID 89517526
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-f][4,7]phenanthroline
CID 89517527
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8,19-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 89517528
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,14-diazahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,8,10,12,14,16,18,20(24),21-dodecaene
CID 89517529
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,14-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
CID 89517530
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-6,19-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
CID 89517532
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8,17-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 89517538

Frequently Asked Questions

What is the IUPAC name of 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 158881908) is 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is Brc1c2ccccc2c(-c2cccc(-c3ccncc3)n2)c2ccccc12.C.CC1(C)OB(c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)OC1(C)C.c1ccc(-c2nc3c4ccccc4ccc3c3c2cc(-c2c4ccccc4c(-c4cccc(-c5ccncc5)n4)c4ccccc24)c2ccccc23)cc1.
What is the InChIKey of 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is JDDBOWVGBKYKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3.C33H28BNO2.C24H15BrN2.CH4/c1-2-14-34(15-3-1)50-44-31-43(36-17-6-7-18-37(36)48(44)42-26-25-32-13-4-5-16-35(32)51(42)54-50)47-38-19-8-10-21-40(38)49(41-22-11-9-20-39(41)47)46-24-12-23-45(53-46)33-27-29-52-30-28-33;1-32(2)33(3,4)37-34(36-32)28-20-27-29(25-17-11-10-16-24(25)28)26-19-18-21-12-8-9-15-23(21)31(26)35-30(27)22-13-6-5-7-14-22;25-24-19-8-3-1-6-17(19)23(18-7-2-4-9-20(18)24)22-11-5-10-21(27-22)16-12-14-26-15-13-16;/h1-31H;5-20H,1-4H3;1-15H;1H4.
What are the key properties of 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 1594.58 g/mol, XLogP of 28.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromoanthracen-9-yl)-6-pyridin-4-ylpyridine;methane;12-phenyl-9-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene;12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 158881908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).