2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C115H82BBrN6O2 — CID 157109864

IUPAC2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)ccc34)ccc2c1
InChIInChI=1S/C54H33N3.C34H21Br.C26H24BN3O2.CH4/c1-3-13-38-31-41(26-22-34(38)11-1)50-43-15-5-6-16-44(43)51(42-27-23-35-12-2-4-14-39(35)32-42)48-33-40(28-29-45(48)50)36-20-24-37(25-21-36)52-46-17-7-8-18-47(46)53-54(56-52)57-30-10-9-19-49(57)55-53;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;/h1-33H;1-21H;5-16H,1-4H3;1H4
InChIKeyAGSLFDRPHYYBGJ-UHFFFAOYSA-N
MW1670.68 g/mol
LogP30.35
Rot. Bonds8

About 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 157109864) has the molecular formula C115H82BBrN6O2 and a molecular weight of 1670.68 g/mol. Its IUPAC name is 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID157109864
Molecular FormulaC115H82BBrN6O2
Molecular Weight1670.68 g/mol
Exact Mass1668.58
IUPAC Name2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)ccc34)ccc2c1
InChIInChI=1S/C54H33N3.C34H21Br.C26H24BN3O2.CH4/c1-3-13-38-31-41(26-22-34(38)11-1)50-43-15-5-6-16-44(43)51(42-27-23-35-12-2-4-14-39(35)32-42)48-33-40(28-29-45(48)50)36-20-24-37(25-21-36)52-46-17-7-8-18-47(46)53-54(56-52)57-30-10-9-19-49(57)55-53;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;/h1-33H;1-21H;5-16H,1-4H3;1H4
InChIKeyAGSLFDRPHYYBGJ-UHFFFAOYSA-N
XLogP30.35
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001670.68
LogP ≤ 530.35
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'}

Analyze 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 157109864) is 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)ccc34)ccc2c1.
What is the InChIKey of 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is AGSLFDRPHYYBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3.C34H21Br.C26H24BN3O2.CH4/c1-3-13-38-31-41(26-22-34(38)11-1)50-43-15-5-6-16-44(43)51(42-27-23-35-12-2-4-14-39(35)32-42)48-33-40(28-29-45(48)50)36-20-24-37(25-21-36)52-46-17-7-8-18-47(46)53-54(56-52)57-30-10-9-19-49(57)55-53;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;/h1-33H;1-21H;5-16H,1-4H3;1H4.
What are the key properties of 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1670.68 g/mol, XLogP of 30.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-dinaphthalen-2-ylanthracene;8-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 157109864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).