20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C42H29B — CID 168811291

IUPAC20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H29B/c1-3-16-30(17-4-1)32-26-15-27-33(31-18-5-2-6-19-31)42(32)43-40-28-13-11-24-38(40)36-22-9-7-20-34(36)35-21-8-10-23-37(35)39-25-12-14-29-41(39)43/h1-29H
InChIKeyYYZFCVUMXALWOF-UHFFFAOYSA-N
MW544.51 g/mol
LogP8.85
Rot. Bonds3

About 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 168811291) has the molecular formula C42H29B and a molecular weight of 544.51 g/mol. Its IUPAC name is 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID168811291
Molecular FormulaC42H29B
Molecular Weight544.51 g/mol
Exact Mass544.24
IUPAC Name20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C42H29B/c1-3-16-30(17-4-1)32-26-15-27-33(31-18-5-2-6-19-31)42(32)43-40-28-13-11-24-38(40)36-22-9-7-20-34(36)35-21-8-10-23-37(35)39-25-12-14-29-41(39)43/h1-29H
InChIKeyYYZFCVUMXALWOF-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

3,29-diphenyl-1-boraheptacyclo[16.12.1.02,7.08,13.014,31.019,24.025,30]hentriaconta-2,4,6,8,10,12,14(31),15,17,19,21,23,25,27,29-pentadecaene
CID 176803354
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
10,20,30-tris(2,6-diphenylphenyl)-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
CID 166016107
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
methane;1-phenyl-2-(2-phenylphenyl)benzene
CID 144789864
5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine
CID 174022126
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
5-phenylbenzo[b][1]benzoborole
CID 11424968
10-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123411535
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
CID 69011285
CID 69011285

Frequently Asked Questions

What is the IUPAC name of 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 168811291) is 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3-c3ccccc3-c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is YYZFCVUMXALWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29B/c1-3-16-30(17-4-1)32-26-15-27-33(31-18-5-2-6-19-31)42(32)43-40-28-13-11-24-38(40)36-22-9-7-20-34(36)35-21-8-10-23-37(35)39-25-12-14-29-41(39)43/h1-29H.
What are the key properties of 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 544.51 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 168811291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).