25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine

C40H31BN2O — CID 163656294

IUPAC25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine
SMILESCC(C)(C)c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3c1cccc(N(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C40H31BN2O/c1-40(2,3)29-25-35-37-38-36(29)28-19-10-12-22-32(28)43(38)33-23-13-11-20-30(33)41(37)31-21-14-24-34(39(31)44-35)42(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-25H,1-3H3
InChIKeyIQMWWFFOVSIAGQ-UHFFFAOYSA-N
MW566.51 g/mol
LogP8.49
Rot. Bonds3

About 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine

25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine (PubChem CID 163656294) has the molecular formula C40H31BN2O and a molecular weight of 566.51 g/mol. Its IUPAC name is 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine.

Molecular Properties

Compound Name25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine
PubChem CID163656294
Molecular FormulaC40H31BN2O
Molecular Weight566.51 g/mol
Exact Mass566.25
IUPAC Name25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine
SMILESCC(C)(C)c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3c1cccc(N(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C40H31BN2O/c1-40(2,3)29-25-35-37-38-36(29)28-19-10-12-22-32(28)43(38)33-23-13-11-20-30(33)41(37)31-21-14-24-34(39(31)44-35)42(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-25H,1-3H3
InChIKeyIQMWWFFOVSIAGQ-UHFFFAOYSA-N
XLogP8.49
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine?
The IUPAC name of 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine (CID 163656294) is 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine.
What is the SMILES notation for 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine?
The canonical SMILES for 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine is CC(C)(C)c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3c1cccc(N(c3ccccc3)c3ccccc3)c1O2.
What is the InChIKey of 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine?
The InChIKey is IQMWWFFOVSIAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2O/c1-40(2,3)29-25-35-37-38-36(29)28-19-10-12-22-32(28)43(38)33-23-13-11-20-30(33)41(37)31-21-14-24-34(39(31)44-35)42(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-25H,1-3H3.
What are the key properties of 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine?
25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine has a molecular weight of 566.51 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-tert-butyl-N,N-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaen-20-amine is sourced from PubChem (CID 163656294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).