1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene

C28H20BN — CID 140709856

IUPAC1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene
SMILESC1=Cc2ccc3c(c2CC1)N1B(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C28H20BN/c1-2-10-20-19(9-1)17-18-24-22-12-4-7-15-26(22)29-25-14-6-3-11-21(25)23-13-5-8-16-27(23)30(29)28(20)24/h1,3-9,11-18H,2,10H2
InChIKeyTVFFMSQERVJZAX-UHFFFAOYSA-N
MW381.29 g/mol
LogP5.55
Rot. Bonds

About 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene

1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene (PubChem CID 140709856) has the molecular formula C28H20BN and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene.

Molecular Properties

Compound Name1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene
PubChem CID140709856
Molecular FormulaC28H20BN
Molecular Weight381.29 g/mol
Exact Mass381.17
IUPAC Name1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene
SMILESC1=Cc2ccc3c(c2CC1)N1B(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C28H20BN/c1-2-10-20-19(9-1)17-18-24-22-12-4-7-15-26(22)29-25-14-6-3-11-21(25)23-13-5-8-16-27(23)30(29)28(20)24/h1,3-9,11-18H,2,10H2
InChIKeyTVFFMSQERVJZAX-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene?
The IUPAC name of 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene (CID 140709856) is 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene.
What is the SMILES notation for 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene?
The canonical SMILES for 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene is C1=Cc2ccc3c(c2CC1)N1B(c2ccccc2-c2ccccc21)c1ccccc1-3.
What is the InChIKey of 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene?
The InChIKey is TVFFMSQERVJZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BN/c1-2-10-20-19(9-1)17-18-24-22-12-4-7-15-26(22)29-25-14-6-3-11-21(25)23-13-5-8-16-27(23)30(29)28(20)24/h1,3-9,11-18H,2,10H2.
What are the key properties of 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene?
1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene has a molecular weight of 381.29 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene is sourced from PubChem (CID 140709856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).