3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C47H46BN3S — CID 174062550

About 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 174062550) has the molecular formula C47H46BN3S and a molecular weight of 695.79 g/mol. Its IUPAC name is 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 174062550
• Molecular Formula: C47H46BN3S
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.35
• IUPAC Name: 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: CC12CCCCC1(C)N1c3cc(S(C)(C)C)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3N4c3ccccc3)c3cccc2c31
• InChI: InChI=1S/C47H46BN3S/c1-46-28-15-16-29-47(46,2)51-43-32-37(52(3,4)5)31-42-44(43)48(40-25-17-24-38(46)45(40)51)39-27-26-36(30-41(39)50(42)35-22-13-8-14-23-35)49(33-18-9-6-10-19-33)34-20-11-7-12-21-34/h6-14,17-27,30-32H,15-16,28-29H2,1-5H3
• InChIKey: NOGZRHJDXFMQBG-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	10.56
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 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 174062550) is 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is CC12CCCCC1(C)N1c3cc(S(C)(C)C)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3N4c3ccccc3)c3cccc2c31.

What is the InChIKey of 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is NOGZRHJDXFMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46BN3S/c1-46-28-15-16-29-47(46,2)51-43-32-37(52(3,4)5)31-42-44(43)48(40-25-17-24-38(46)45(40)51)39-27-26-36(30-41(39)50(42)35-22-13-8-14-23-35)49(33-18-9-6-10-19-33)34-20-11-7-12-21-34/h6-14,17-27,30-32H,15-16,28-29H2,1-5H3.

What are the key properties of 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 695.79 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 174062550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).