8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene

C44H31B3 — CID 58776483

IUPAC8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)B(c1ccccc1)c1cc3c(cc1-2)B(c1ccccc1)c1cc2c(cc1-3)B(c1ccccc1)c1cc(C)ccc1-2
InChIInChI=1S/C44H31B3/c1-28-18-20-33-35-24-43-37(26-41(35)45(39(33)22-28)30-12-6-3-7-13-30)38-27-42-36(25-44(38)47(43)32-16-10-5-11-17-32)34-21-19-29(2)23-40(34)46(42)31-14-8-4-9-15-31/h3-27H,1-2H3
InChIKeyIOVRVFDGZYLZAM-UHFFFAOYSA-N
MW592.17 g/mol
LogP3.79
Rot. Bonds3

About 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene

8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene (PubChem CID 58776483) has the molecular formula C44H31B3 and a molecular weight of 592.17 g/mol. Its IUPAC name is 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene.

Molecular Properties

Compound Name8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene
PubChem CID58776483
Molecular FormulaC44H31B3
Molecular Weight592.17 g/mol
Exact Mass592.27
IUPAC Name8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene
SMILESCc1ccc2c(c1)B(c1ccccc1)c1cc3c(cc1-2)B(c1ccccc1)c1cc2c(cc1-3)B(c1ccccc1)c1cc(C)ccc1-2
InChIInChI=1S/C44H31B3/c1-28-18-20-33-35-24-43-37(26-41(35)45(39(33)22-28)30-12-6-3-7-13-30)38-27-42-36(25-44(38)47(43)32-16-10-5-11-17-32)34-21-19-29(2)23-40(34)46(42)31-14-8-4-9-15-31/h3-27H,1-2H3
InChIKeyIOVRVFDGZYLZAM-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene?
The IUPAC name of 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene (CID 58776483) is 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene.
What is the SMILES notation for 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene?
The canonical SMILES for 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene is Cc1ccc2c(c1)B(c1ccccc1)c1cc3c(cc1-2)B(c1ccccc1)c1cc2c(cc1-3)B(c1ccccc1)c1cc(C)ccc1-2.
What is the InChIKey of 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene?
The InChIKey is IOVRVFDGZYLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31B3/c1-28-18-20-33-35-24-43-37(26-41(35)45(39(33)22-28)30-12-6-3-7-13-30)38-27-42-36(25-44(38)47(43)32-16-10-5-11-17-32)34-21-19-29(2)23-40(34)46(42)31-14-8-4-9-15-31/h3-27H,1-2H3.
What are the key properties of 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene?
8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene has a molecular weight of 592.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-5,15,25-triphenyl-5,15,25-triboraheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene is sourced from PubChem (CID 58776483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).