4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene

C41H33BN4 — CID 171720846

IUPAC4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene
SMILESCc1c(C)n2c3c(cccc13)B1c3ccccc3N(C)c3c1c-2c1c2c3-n3c(C)c(C)c4cccc(c43)C2c2ccccc2N1C
InChIInChI=1S/C41H33BN4/c1-21-23(3)45-36-25(21)14-11-16-28(36)33-27-13-7-9-19-31(27)43(5)38-34(33)39(45)40-35-41(38)46-24(4)22(2)26-15-12-18-30(37(26)46)42(35)29-17-8-10-20-32(29)44(40)6/h7-20,33H,1-6H3
InChIKeyHEVQABCEBQFQPZ-UHFFFAOYSA-N
MW592.56 g/mol
LogP7.29
Rot. Bonds

About 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene

4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene (PubChem CID 171720846) has the molecular formula C41H33BN4 and a molecular weight of 592.56 g/mol. Its IUPAC name is 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene.

Molecular Properties

Compound Name4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene
PubChem CID171720846
Molecular FormulaC41H33BN4
Molecular Weight592.56 g/mol
Exact Mass592.28
IUPAC Name4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene
SMILESCc1c(C)n2c3c(cccc13)B1c3ccccc3N(C)c3c1c-2c1c2c3-n3c(C)c(C)c4cccc(c43)C2c2ccccc2N1C
InChIInChI=1S/C41H33BN4/c1-21-23(3)45-36-25(21)14-11-16-28(36)33-27-13-7-9-19-31(27)43(5)38-34(33)39(45)40-35-41(38)46-24(4)22(2)26-15-12-18-30(37(26)46)42(35)29-17-8-10-20-32(29)44(40)6/h7-20,33H,1-6H3
InChIKeyHEVQABCEBQFQPZ-UHFFFAOYSA-N
XLogP7.29
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene?
The IUPAC name of 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene (CID 171720846) is 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene.
What is the SMILES notation for 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene?
The canonical SMILES for 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene is Cc1c(C)n2c3c(cccc13)B1c3ccccc3N(C)c3c1c-2c1c2c3-n3c(C)c(C)c4cccc(c43)C2c2ccccc2N1C.
What is the InChIKey of 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene?
The InChIKey is HEVQABCEBQFQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN4/c1-21-23(3)45-36-25(21)14-11-16-28(36)33-27-13-7-9-19-31(27)43(5)38-34(33)39(45)40-35-41(38)46-24(4)22(2)26-15-12-18-30(37(26)46)42(35)29-17-8-10-20-32(29)44(40)6/h7-20,33H,1-6H3.
What are the key properties of 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene?
4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene has a molecular weight of 592.56 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene is sourced from PubChem (CID 171720846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).