8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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

C41H41BN2 — CID 58776588

IUPAC8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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)[nH]c1cc3c(cc12)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc2c(cc1-3)[nH]c1cc(C)ccc12
InChIInChI=1S/C41H41BN2/c1-21(2)26-15-29(22(3)4)41(30(16-26)23(5)6)42-35-17-33-27-11-9-24(7)13-37(27)43-39(33)19-31(35)32-20-40-34(18-36(32)42)28-12-10-25(8)14-38(28)44-40/h9-23,43-44H,1-8H3
InChIKeyJWIDMKZWGWJUTR-UHFFFAOYSA-N
MW572.61 g/mol
LogP9.44
Rot. Bonds4

About 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 58776588) has the molecular formula C41H41BN2 and a molecular weight of 572.61 g/mol. Its IUPAC name is 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 CID58776588
Molecular FormulaC41H41BN2
Molecular Weight572.61 g/mol
Exact Mass572.34
IUPAC Name8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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)[nH]c1cc3c(cc12)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc2c(cc1-3)[nH]c1cc(C)ccc12
InChIInChI=1S/C41H41BN2/c1-21(2)26-15-29(22(3)4)41(30(16-26)23(5)6)42-35-17-33-27-11-9-24(7)13-37(27)43-39(33)19-31(35)32-20-40-34(18-36(32)42)28-12-10-25(8)14-38(28)44-40/h9-23,43-44H,1-8H3
InChIKeyJWIDMKZWGWJUTR-UHFFFAOYSA-N
XLogP9.44
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 58776588) is 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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)[nH]c1cc3c(cc12)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc2c(cc1-3)[nH]c1cc(C)ccc12.
What is the InChIKey of 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 JWIDMKZWGWJUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BN2/c1-21(2)26-15-29(22(3)4)41(30(16-26)23(5)6)42-35-17-33-27-11-9-24(7)13-37(27)43-39(33)19-31(35)32-20-40-34(18-36(32)42)28-12-10-25(8)14-38(28)44-40/h9-23,43-44H,1-8H3.
What are the key properties of 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 572.61 g/mol, XLogP of 9.44, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-15-[2,4,6-tri(propan-2-yl)phenyl]-5,25-diaza-15-boraheptacyclo[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 58776588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).