25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene

C34H32BNO — CID 163809994

IUPAC25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene
SMILESCCCCc1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(ccc3c1N2c1ccccc1O3)C4(C)C
InChIInChI=1S/C34H32BNO/c1-6-7-11-20-18-24-30-26(19-20)36-25-14-8-9-15-27(25)37-28-17-16-23-31(32(28)36)35(30)29-21(33(23,2)3)12-10-13-22(29)34(24,4)5/h8-10,12-19H,6-7,11H2,1-5H3
InChIKeyNMJXOFYMNXWOJX-UHFFFAOYSA-N
MW481.45 g/mol
LogP6.71
Rot. Bonds3

About 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene

25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 163809994) has the molecular formula C34H32BNO and a molecular weight of 481.45 g/mol. Its IUPAC name is 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

Compound Name25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene
PubChem CID163809994
Molecular FormulaC34H32BNO
Molecular Weight481.45 g/mol
Exact Mass481.26
IUPAC Name25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene
SMILESCCCCc1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(ccc3c1N2c1ccccc1O3)C4(C)C
InChIInChI=1S/C34H32BNO/c1-6-7-11-20-18-24-30-26(19-20)36-25-14-8-9-15-27(25)37-28-17-16-23-31(32(28)36)35(30)29-21(33(23,2)3)12-10-13-22(29)34(24,4)5/h8-10,12-19H,6-7,11H2,1-5H3
InChIKeyNMJXOFYMNXWOJX-UHFFFAOYSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene?
The IUPAC name of 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene (CID 163809994) is 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene.
What is the SMILES notation for 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene?
The canonical SMILES for 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene is CCCCc1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(ccc3c1N2c1ccccc1O3)C4(C)C.
What is the InChIKey of 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene?
The InChIKey is NMJXOFYMNXWOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BNO/c1-6-7-11-20-18-24-30-26(19-20)36-25-14-8-9-15-27(25)37-28-17-16-23-31(32(28)36)35(30)29-21(33(23,2)3)12-10-13-22(29)34(24,4)5/h8-10,12-19H,6-7,11H2,1-5H3.
What are the key properties of 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene?
25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 481.45 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-butyl-16,16,22,22-tetramethyl-11-oxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 163809994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).