9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene

C55H39B — CID 169288320

IUPAC9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
SMILESCC1(C)c2ccccc2B(c2ccccc2)c2cc3c(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c4ccc5ccc1c2c5c43
InChIInChI=1S/C55H39B/c1-55(2)48-28-16-17-29-50(48)56(39-22-10-5-11-23-39)51-35-47-46(43-27-15-13-25-41(43)37-20-8-4-9-21-37)34-45(42-26-14-12-24-40(42)36-18-6-3-7-19-36)44-32-30-38-31-33-49(55)54(51)52(38)53(44)47/h3-35H,1-2H3
InChIKeyNVCLMWFASUEQGO-UHFFFAOYSA-N
MW710.73 g/mol
LogP12.41
Rot. Bonds5

About 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene

9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene (PubChem CID 169288320) has the molecular formula C55H39B and a molecular weight of 710.73 g/mol. Its IUPAC name is 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene.

Molecular Properties

Compound Name9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
PubChem CID169288320
Molecular FormulaC55H39B
Molecular Weight710.73 g/mol
Exact Mass710.31
IUPAC Name9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
SMILESCC1(C)c2ccccc2B(c2ccccc2)c2cc3c(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c4ccc5ccc1c2c5c43
InChIInChI=1S/C55H39B/c1-55(2)48-28-16-17-29-50(48)56(39-22-10-5-11-23-39)51-35-47-46(43-27-15-13-25-41(43)37-20-8-4-9-21-37)34-45(42-26-14-12-24-40(42)36-18-6-3-7-19-36)44-32-30-38-31-33-49(55)54(51)52(38)53(44)47/h3-35H,1-2H3
InChIKeyNVCLMWFASUEQGO-UHFFFAOYSA-N
XLogP12.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene with MolForge

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Related Compounds

2,2-dimethyl-N,N,9-triphenyl-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaen-17-amine
CID 169288268
17-N,17-N,19-N,19-N,2,2-hexamethyl-9-phenyl-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene-17,19-diamine
CID 169288203
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212
3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
CID 156675142
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
CID 169288291
3,3-dimethyl-10-phenyl-17,19-di(propan-2-yl)-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288350
2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288346
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
1,6-dinaphthalen-2-yl-3-phenyl-8-(2-phenylphenyl)pyrene
CID 59793090
10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
CID 169035287

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The IUPAC name of 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene (CID 169288320) is 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene.
What is the SMILES notation for 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The canonical SMILES for 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene is CC1(C)c2ccccc2B(c2ccccc2)c2cc3c(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c4ccc5ccc1c2c5c43.
What is the InChIKey of 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
The InChIKey is NVCLMWFASUEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39B/c1-55(2)48-28-16-17-29-50(48)56(39-22-10-5-11-23-39)51-35-47-46(43-27-15-13-25-41(43)37-20-8-4-9-21-37)34-45(42-26-14-12-24-40(42)36-18-6-3-7-19-36)44-32-30-38-31-33-49(55)54(51)52(38)53(44)47/h3-35H,1-2H3.
What are the key properties of 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene?
9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene has a molecular weight of 710.73 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene is sourced from PubChem (CID 169288320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).