2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene

C34H35BN2 — CID 171405944

IUPAC2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
SMILESc1cc2c3c(c1)C1CCCCC1N3c1cccc3c1B2c1cccc2c1N3C1CC3CCCCC3CC21
InChIInChI=1S/C34H35BN2/c1-2-9-21-19-31-25(18-20(21)8-1)24-12-6-14-27-34(24)37(31)30-17-7-16-29-32(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h5-7,11-14,16-17,20-22,25,28,31H,1-4,8-10,15,18-19H2
InChIKeyXVNWDBAZGGLMMB-UHFFFAOYSA-N
MW482.48 g/mol
LogP6.21
Rot. Bonds

About 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene

2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene (PubChem CID 171405944) has the molecular formula C34H35BN2 and a molecular weight of 482.48 g/mol. Its IUPAC name is 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene.

Molecular Properties

Compound Name2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
PubChem CID171405944
Molecular FormulaC34H35BN2
Molecular Weight482.48 g/mol
Exact Mass482.29
IUPAC Name2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
SMILESc1cc2c3c(c1)C1CCCCC1N3c1cccc3c1B2c1cccc2c1N3C1CC3CCCCC3CC21
InChIInChI=1S/C34H35BN2/c1-2-9-21-19-31-25(18-20(21)8-1)24-12-6-14-27-34(24)37(31)30-17-7-16-29-32(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h5-7,11-14,16-17,20-22,25,28,31H,1-4,8-10,15,18-19H2
InChIKeyXVNWDBAZGGLMMB-UHFFFAOYSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The IUPAC name of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene (CID 171405944) is 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene.
What is the SMILES notation for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The canonical SMILES for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene is c1cc2c3c(c1)C1CCCCC1N3c1cccc3c1B2c1cccc2c1N3C1CC3CCCCC3CC21.
What is the InChIKey of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The InChIKey is XVNWDBAZGGLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BN2/c1-2-9-21-19-31-25(18-20(21)8-1)24-12-6-14-27-34(24)37(31)30-17-7-16-29-32(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h5-7,11-14,16-17,20-22,25,28,31H,1-4,8-10,15,18-19H2.
What are the key properties of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene has a molecular weight of 482.48 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene is sourced from PubChem (CID 171405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).