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

C40H25B — CID 169288378

IUPAC3-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
SMILESc1ccc(B2c3ccccc3-c3cc4ccc5c(-c6ccccc6-c6ccccc6)ccc6ccc(c32)c4c65)cc1
InChIInChI=1S/C40H25B/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-19-27-20-24-35-39-28(21-23-34(32)38(27)39)25-36-33-17-9-10-18-37(33)41(40(35)36)29-13-5-2-6-14-29/h1-25H
InChIKeyWNGALKQWDBSGAJ-UHFFFAOYSA-N
MW516.45 g/mol
LogP8.41
Rot. Bonds3

About 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

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 (PubChem CID 169288378) has the molecular formula C40H25B and a molecular weight of 516.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID169288378
Molecular FormulaC40H25B
Molecular Weight516.45 g/mol
Exact Mass516.20
IUPAC Name3-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
SMILESc1ccc(B2c3ccccc3-c3cc4ccc5c(-c6ccccc6-c6ccccc6)ccc6ccc(c32)c4c65)cc1
InChIInChI=1S/C40H25B/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-19-27-20-24-35-39-28(21-23-34(32)38(27)39)25-36-33-17-9-10-18-37(33)41(40(35)36)29-13-5-2-6-14-29/h1-25H
InChIKeyWNGALKQWDBSGAJ-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 58.41
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'}

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Related Compounds

3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 162733898
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
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
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
CID 170683879
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(B2c3ccccc3-c3cc4ccc5c(-c6ccccc6-c6ccccc6)ccc6ccc(c32)c4c65)cc1.
What is the InChIKey of 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?
The InChIKey is WNGALKQWDBSGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25B/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-19-27-20-24-35-39-28(21-23-34(32)38(27)39)25-36-33-17-9-10-18-37(33)41(40(35)36)29-13-5-2-6-14-29/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 516.45 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).