1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene

C27H17BN2 — CID 90070023

IUPAC1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc4ccccc4c3N1c1cnccc1-2
InChIInChI=1S/C27H17BN2/c1-2-8-19-18(7-1)13-14-23-21-10-4-6-12-25(21)28-24-11-5-3-9-20(24)22-15-16-29-17-26(22)30(28)27(19)23/h1-17H
InChIKeyNCSMPXJHRUMDBA-UHFFFAOYSA-N
MW380.26 g/mol
LogP5.14
Rot. Bonds

About 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene

1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene (PubChem CID 90070023) has the molecular formula C27H17BN2 and a molecular weight of 380.26 g/mol. Its IUPAC name is 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene.

Molecular Properties

Compound Name1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene
PubChem CID90070023
Molecular FormulaC27H17BN2
Molecular Weight380.26 g/mol
Exact Mass380.15
IUPAC Name1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc4ccccc4c3N1c1cnccc1-2
InChIInChI=1S/C27H17BN2/c1-2-8-19-18(7-1)13-14-23-21-10-4-6-12-25(21)28-24-11-5-3-9-20(24)22-15-16-29-17-26(22)30(28)27(19)23/h1-17H
InChIKeyNCSMPXJHRUMDBA-UHFFFAOYSA-N
XLogP5.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene?
The IUPAC name of 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene (CID 90070023) is 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene.
What is the SMILES notation for 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene?
The canonical SMILES for 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene is c1ccc2c(c1)B1c3ccccc3-c3ccc4ccccc4c3N1c1cnccc1-2.
What is the InChIKey of 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene?
The InChIKey is NCSMPXJHRUMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BN2/c1-2-8-19-18(7-1)13-14-23-21-10-4-6-12-25(21)28-24-11-5-3-9-20(24)22-15-16-29-17-26(22)30(28)27(19)23/h1-17H.
What are the key properties of 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene?
1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene has a molecular weight of 380.26 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,28-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene is sourced from PubChem (CID 90070023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).