4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C27H31BN2 — CID 157133878

IUPAC4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cc2c(cc1C)N(C)c1c(C)c(C)c(C)c3c1B2c1cc(C)c(C)cc1N3C
InChIInChI=1S/C27H31BN2/c1-14-10-21-23(12-16(14)3)29(8)26-19(6)18(5)20(7)27-25(26)28(21)22-11-15(2)17(4)13-24(22)30(27)9/h10-13H,1-9H3
InChIKeyQWJRVKUBNGITHB-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.52
Rot. Bonds

About 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 157133878) has the molecular formula C27H31BN2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID157133878
Molecular FormulaC27H31BN2
Molecular Weight394.37 g/mol
Exact Mass394.26
IUPAC Name4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cc2c(cc1C)N(C)c1c(C)c(C)c(C)c3c1B2c1cc(C)c(C)cc1N3C
InChIInChI=1S/C27H31BN2/c1-14-10-21-23(12-16(14)3)29(8)26-19(6)18(5)20(7)27-25(26)28(21)22-11-15(2)17(4)13-24(22)30(27)9/h10-13H,1-9H3
InChIKeyQWJRVKUBNGITHB-UHFFFAOYSA-N
XLogP4.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 157133878) is 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1cc2c(cc1C)N(C)c1c(C)c(C)c(C)c3c1B2c1cc(C)c(C)cc1N3C.
What is the InChIKey of 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is QWJRVKUBNGITHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2/c1-14-10-21-23(12-16(14)3)29(8)26-19(6)18(5)20(7)27-25(26)28(21)22-11-15(2)17(4)13-24(22)30(27)9/h10-13H,1-9H3.
What are the key properties of 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 394.37 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,10,11,12,14,17,18-nonamethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 157133878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).