16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene

C32H21BN2OS — CID 170524557

About 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene

16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene (PubChem CID 170524557) has the molecular formula C32H21BN2OS and a molecular weight of 492.41 g/mol. Its IUPAC name is 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene
• PubChem CID: 170524557
• Molecular Formula: C32H21BN2OS
• Molecular Weight: 492.41 g/mol
• Exact Mass: 492.15
• IUPAC Name: 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene
• SMILES: Cc1cc(C)c(B2c3cc4oc5ccccc5c4c4nc5sc6cccc7ccc2c(c76)n5c34)c(C)c1
• InChI: InChI=1S/C32H21BN2OS/c1-16-13-17(2)28(18(3)14-16)33-21-12-11-19-7-6-10-25-26(19)30(21)35-31-22(33)15-24-27(29(31)34-32(35)37-25)20-8-4-5-9-23(20)36-24/h4-15H,1-3H3
• InChIKey: DQDVXCCVGIIAHZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 30.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	6.51
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 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene?

The IUPAC name of 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene (CID 170524557) is 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene.

What is the SMILES notation for 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene?

The canonical SMILES for 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene is Cc1cc(C)c(B2c3cc4oc5ccccc5c4c4nc5sc6cccc7ccc2c(c76)n5c34)c(C)c1.

What is the InChIKey of 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene?

The InChIKey is DQDVXCCVGIIAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BN2OS/c1-16-13-17(2)28(18(3)14-16)33-21-12-11-19-7-6-10-25-26(19)30(21)35-31-22(33)15-24-27(29(31)34-32(35)37-25)20-8-4-5-9-23(20)36-24/h4-15H,1-3H3.

What are the key properties of 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene?

16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene has a molecular weight of 492.41 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene is sourced from PubChem (CID 170524557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).