17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

C33H23BN2O2 — CID 174014868

About 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (PubChem CID 174014868) has the molecular formula C33H23BN2O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 174014868
• Molecular Formula: C33H23BN2O2
• Molecular Weight: 490.37 g/mol
• Exact Mass: 490.19
• IUPAC Name: 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• SMILES: CC(C)c1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3N1c3ccccc3Oc3cccc-2c31
• InChI: InChI=1S/C33H23BN2O2/c1-19(2)20-17-22-21-9-7-15-29-32(21)36(25-12-4-6-14-28(25)38-29)34-23-10-8-16-30-33(23)35(26(18-20)31(22)34)24-11-3-5-13-27(24)37-30/h3-19H,1-2H3
• InChIKey: VLNABZUPCCYGPM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (CID 174014868) is 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is CC(C)c1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3N1c3ccccc3Oc3cccc-2c31.

What is the InChIKey of 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is VLNABZUPCCYGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BN2O2/c1-19(2)20-17-22-21-9-7-15-29-32(21)36(25-12-4-6-14-28(25)38-29)34-23-10-8-16-30-33(23)35(26(18-20)31(22)34)24-11-3-5-13-27(24)37-30/h3-19H,1-2H3.

What are the key properties of 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 490.37 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 174014868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).