N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine

C38H24BNOS — CID 166502111

About N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine

N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine (PubChem CID 166502111) has the molecular formula C38H24BNOS and a molecular weight of 553.50 g/mol. Its IUPAC name is N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine
• PubChem CID: 166502111
• Molecular Formula: C38H24BNOS
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.17
• IUPAC Name: N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine
• SMILES: c1ccc(-c2cc3c4c(c2)-c2c(sc5ccccc25)B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc1
• InChI: InChI=1S/C38H24BNOS/c1-4-12-25(13-5-1)26-22-31-36-30-18-10-11-19-35(30)42-38(36)39-32-21-20-29(24-33(32)41-34(23-26)37(31)39)40(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-24H
• InChIKey: DVDMPNOGPKALTI-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine?

The IUPAC name of N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine (CID 166502111) is N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine.

What is the SMILES notation for N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine?

The canonical SMILES for N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine is c1ccc(-c2cc3c4c(c2)-c2c(sc5ccccc25)B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc1.

What is the InChIKey of N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine?

The InChIKey is DVDMPNOGPKALTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24BNOS/c1-4-12-25(13-5-1)26-22-31-36-30-18-10-11-19-35(30)42-38(36)39-32-21-20-29(24-33(32)41-34(23-26)37(31)39)40(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-24H.

What are the key properties of N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine?

N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine has a molecular weight of 553.50 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,11-triphenyl-8-oxa-21-thia-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaen-5-amine is sourced from PubChem (CID 166502111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).