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

C42H27B — CID 176803354

IUPAC3,29-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
SMILESc1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4-c4ccccc4-c4cccc(c42)-c2ccccc2-3)cc1
InChIInChI=1S/C42H27B/c1-3-14-28(15-4-1)30-22-11-24-36-32-18-7-9-20-34(32)38-26-13-27-39-35-21-10-8-19-33(35)37-25-12-23-31(29-16-5-2-6-17-29)41(37)43(40(30)36)42(38)39/h1-27H
InChIKeyVYRRAMYSIGAFPC-UHFFFAOYSA-N
MW542.49 g/mol
LogP8.83
Rot. Bonds2

About 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

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 (PubChem CID 176803354) has the molecular formula C42H27B and a molecular weight of 542.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,29-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
PubChem CID176803354
Molecular FormulaC42H27B
Molecular Weight542.49 g/mol
Exact Mass542.22
IUPAC Name3,29-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
SMILESc1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4-c4ccccc4-c4cccc(c42)-c2ccccc2-3)cc1
InChIInChI=1S/C42H27B/c1-3-14-28(15-4-1)30-22-11-24-36-32-18-7-9-20-34(32)38-26-13-27-39-35-21-10-8-19-33(35)37-25-12-23-31(29-16-5-2-6-17-29)41(37)43(40(30)36)42(38)39/h1-27H
InChIKeyVYRRAMYSIGAFPC-UHFFFAOYSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methane;1-phenyl-2-(2-phenylphenyl)benzene
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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
CID 69011285
CID 69011285
2,3,6,7-tetraphenyltetraphenylene
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1-fluoro-2-[2-(2-phenylphenyl)phenyl]benzene
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[2-(2-phenylphenyl)phenyl]azanium
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10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
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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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc3c2B2c4c(-c5ccccc5)cccc4-c4ccccc4-c4cccc(c42)-c2ccccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is VYRRAMYSIGAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27B/c1-3-14-28(15-4-1)30-22-11-24-36-32-18-7-9-20-34(32)38-26-13-27-39-35-21-10-8-19-33(35)37-25-12-23-31(29-16-5-2-6-17-29)41(37)43(40(30)36)42(38)39/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 542.49 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176803354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).