1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane

C42H66BN5 — CID 174098420

IUPAC1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane
SMILESC1CCC2C(C1)B1C3CCCCC3N3C4CCCCC4N4C5CCCCC5N5C6CCCCC6N6C7CCCCC7N2C2C1C3C4C5C26
InChIInChI=1S/C42H66BN5/c1-3-15-27-25(13-1)43-26-14-2-4-16-28(26)45-30-18-6-8-20-32(30)47-34-22-10-12-24-36(34)48-35-23-11-9-21-33(35)46-31-19-7-5-17-29(31)44(27)38-37(43)39(45)41(47)42(48)40(38)46/h25-42H,1-24H2
InChIKeyCFSUFZFPAMNIJW-UHFFFAOYSA-N
MW651.84 g/mol
LogP7.17
Rot. Bonds

About 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane

1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane (PubChem CID 174098420) has the molecular formula C42H66BN5 and a molecular weight of 651.84 g/mol. Its IUPAC name is 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane.

Molecular Properties

Compound Name1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane
PubChem CID174098420
Molecular FormulaC42H66BN5
Molecular Weight651.84 g/mol
Exact Mass651.54
IUPAC Name1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane
SMILESC1CCC2C(C1)B1C3CCCCC3N3C4CCCCC4N4C5CCCCC5N5C6CCCCC6N6C7CCCCC7N2C2C1C3C4C5C26
InChIInChI=1S/C42H66BN5/c1-3-15-27-25(13-1)43-26-14-2-4-16-28(26)45-30-18-6-8-20-32(30)47-34-22-10-12-24-36(34)48-35-23-11-9-21-33(35)46-31-19-7-5-17-29(31)44(27)38-37(43)39(45)41(47)42(48)40(38)46/h25-42H,1-24H2
InChIKeyCFSUFZFPAMNIJW-UHFFFAOYSA-N
XLogP7.17
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane?
The IUPAC name of 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane (CID 174098420) is 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane.
What is the SMILES notation for 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane?
The canonical SMILES for 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane is C1CCC2C(C1)B1C3CCCCC3N3C4CCCCC4N4C5CCCCC5N5C6CCCCC6N6C7CCCCC7N2C2C1C3C4C5C26.
What is the InChIKey of 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane?
The InChIKey is CFSUFZFPAMNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66BN5/c1-3-15-27-25(13-1)43-26-14-2-4-16-28(26)45-30-18-6-8-20-32(30)47-34-22-10-12-24-36(34)48-35-23-11-9-21-33(35)46-31-19-7-5-17-29(31)44(27)38-37(43)39(45)41(47)42(48)40(38)46/h25-42H,1-24H2.
What are the key properties of 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane?
1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane has a molecular weight of 651.84 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,15,22,29-pentaza-36-boratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetracontane is sourced from PubChem (CID 174098420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).