2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C82H56BBrN4O2 — CID 157091101

IUPAC2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.[C-]#[N+]c1ccc2cc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)cc3)ccc2c1.[C-]#[N+]c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C38H22N2.C33H28BNO2.C11H6BrN/c1-39-29-21-20-27-22-26(18-19-28(27)23-29)24-14-16-25(17-15-24)38-37-33-11-5-3-9-31(33)30-8-2-4-10-32(30)36(37)34-12-6-7-13-35(34)40-38;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-23H;5-20H,1-4H3;2-7H
InChIKeyAERDMLZMDVLVOT-UHFFFAOYSA-N
MW1220.09 g/mol
LogP22.55
Rot. Bonds4

About 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 157091101) has the molecular formula C82H56BBrN4O2 and a molecular weight of 1220.09 g/mol. Its IUPAC name is 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID157091101
Molecular FormulaC82H56BBrN4O2
Molecular Weight1220.09 g/mol
Exact Mass1218.37
IUPAC Name2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.[C-]#[N+]c1ccc2cc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)cc3)ccc2c1.[C-]#[N+]c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C38H22N2.C33H28BNO2.C11H6BrN/c1-39-29-21-20-27-22-26(18-19-28(27)23-29)24-14-16-25(17-15-24)38-37-33-11-5-3-9-31(33)30-8-2-4-10-32(30)36(37)34-12-6-7-13-35(34)40-38;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-23H;5-20H,1-4H3;2-7H
InChIKeyAERDMLZMDVLVOT-UHFFFAOYSA-N
XLogP22.55
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.09
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

22-[4-(4-Fluorophenyl)phenyl]-18-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741148
22-(4-Fluorophenyl)-17-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741151
22-(4-Fluorophenyl)-18-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741157
22-(4-Fluorophenyl)-18-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 145741166
6,7,12,13-Tetrakis(4-bromophenyl)-5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 102457644
1-(4-Bromophenyl)-3-(quinolin-2-yl)benzo[f]quinoline
CID 12341402
11-(4-Bromophenyl)-6-phenylbenzo[b]acridine
CID 12965980
4-(4-Tert-butylphenyl)-6-[4-(4-tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 58789444
2-(4-Bromophenyl)-6-[2-(4-bromophenyl)-4-(4-tert-butylphenyl)quinolin-6-yl]-4-(4-tert-butylphenyl)quinoline
CID 58789448
4-Phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 58789449
4-methyl-N-[4-[6-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-4-yl]phenyl]-N-(4-methylphenyl)aniline
CID 58789455
2-(4-Bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-tert-butylphenyl)quinolin-6-yl]-9,10-dibutyl-9,10-dimethylphenanthren-2-yl]-4-(4-tert-butylphenyl)quinoline
CID 58789461

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 157091101) is 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.[C-]#[N+]c1ccc2cc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ccccc6c45)cc3)ccc2c1.[C-]#[N+]c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is AERDMLZMDVLVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2.C33H28BNO2.C11H6BrN/c1-39-29-21-20-27-22-26(18-19-28(27)23-29)24-14-16-25(17-15-24)38-37-33-11-5-3-9-31(33)30-8-2-4-10-32(30)36(37)34-12-6-7-13-35(34)40-38;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-23H;5-20H,1-4H3;2-7H.
What are the key properties of 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1220.09 g/mol, XLogP of 22.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 157091101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).