11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene

C36H35BN2 — CID 174122987

IUPAC11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene
SMILESCc1c(C)c2c3c(c1C)B1c4c(c(C)c(C)c(C)c4N3c3ccccc3C2)-c2c(C)c(C)c(C)c3ccn1c23
InChIInChI=1S/C36H35BN2/c1-17-20(4)27-14-15-38-35(27)31(23(17)7)30-22(6)19(3)25(9)34-33(30)37(38)32-24(8)18(2)21(5)28-16-26-12-10-11-13-29(26)39(34)36(28)32/h10-15H,16H2,1-9H3
InChIKeyALXCXGZZHPCSNP-UHFFFAOYSA-N
MW506.50 g/mol
LogP7.74
Rot. Bonds

About 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene

11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene (PubChem CID 174122987) has the molecular formula C36H35BN2 and a molecular weight of 506.50 g/mol. Its IUPAC name is 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene.

Molecular Properties

Compound Name11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene
PubChem CID174122987
Molecular FormulaC36H35BN2
Molecular Weight506.50 g/mol
Exact Mass506.29
IUPAC Name11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene
SMILESCc1c(C)c2c3c(c1C)B1c4c(c(C)c(C)c(C)c4N3c3ccccc3C2)-c2c(C)c(C)c(C)c3ccn1c23
InChIInChI=1S/C36H35BN2/c1-17-20(4)27-14-15-38-35(27)31(23(17)7)30-22(6)19(3)25(9)34-33(30)37(38)32-24(8)18(2)21(5)28-16-26-12-10-11-13-29(26)39(34)36(28)32/h10-15H,16H2,1-9H3
InChIKeyALXCXGZZHPCSNP-UHFFFAOYSA-N
XLogP7.74
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene with MolForge

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Related Compounds

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10-[2,3,4,5-tetramethyl-6-(2,5,6,7,8-pentafluoro-3-methyl-1,8a-dihydroquinolin-4-yl)phenyl]-9H-acridine
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3-methyl-4H-imidazo[1,2-a]indol-3-ium
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1,18-diazaheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene?
The IUPAC name of 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene (CID 174122987) is 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene.
What is the SMILES notation for 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene?
The canonical SMILES for 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene is Cc1c(C)c2c3c(c1C)B1c4c(c(C)c(C)c(C)c4N3c3ccccc3C2)-c2c(C)c(C)c(C)c3ccn1c23.
What is the InChIKey of 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene?
The InChIKey is ALXCXGZZHPCSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BN2/c1-17-20(4)27-14-15-38-35(27)31(23(17)7)30-22(6)19(3)25(9)34-33(30)37(38)32-24(8)18(2)21(5)28-16-26-12-10-11-13-29(26)39(34)36(28)32/h10-15H,16H2,1-9H3.
What are the key properties of 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene?
11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene has a molecular weight of 506.50 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13,20,21,22,25,26,27-nonamethyl-2,16-diaza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10(30),11,13,17,19(29),20,22,24(28),25-tridecaene is sourced from PubChem (CID 174122987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).