9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine

C47H34BN3 — CID 176721904

About 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine

9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine (PubChem CID 176721904) has the molecular formula C47H34BN3 and a molecular weight of 651.62 g/mol. Its IUPAC name is 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine
• PubChem CID: 176721904
• Molecular Formula: C47H34BN3
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.28
• IUPAC Name: 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine
• SMILES: CC1(C)C2=C(B3c4c(cccc4N2c2ccccc2)-c2ccc(N(c4ccccc4)c4ccccc4)c4c5ccccc5n3c24)c2ccccc21
• InChI: InChI=1S/C47H34BN3/c1-47(2)38-26-14-12-23-36(38)44-46(47)50(33-21-10-5-11-22-33)41-28-16-25-34-35-29-30-40(49(31-17-6-3-7-18-31)32-19-8-4-9-20-32)42-37-24-13-15-27-39(37)51(45(35)42)48(44)43(34)41/h3-30H,1-2H3
• InChIKey: QJFVOJMUGGPKMD-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	11.38
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 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine?

The IUPAC name of 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine (CID 176721904) is 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine.

What is the SMILES notation for 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine?

The canonical SMILES for 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine is CC1(C)C2=C(B3c4c(cccc4N2c2ccccc2)-c2ccc(N(c4ccccc4)c4ccccc4)c4c5ccccc5n3c24)c2ccccc21.

What is the InChIKey of 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine?

The InChIKey is QJFVOJMUGGPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN3/c1-47(2)38-26-14-12-23-36(38)44-46(47)50(33-21-10-5-11-22-33)41-28-16-25-34-35-29-30-40(49(31-17-6-3-7-18-31)32-19-8-4-9-20-32)42-37-24-13-15-27-39(37)51(45(35)42)48(44)43(34)41/h3-30H,1-2H3.

What are the key properties of 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine?

9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine has a molecular weight of 651.62 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N,N,11-triphenyl-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.03,8.012,29.022,27.028,30]triaconta-2(10),3,5,7,12,14,16(29),17(30),18,20,22,24,26-tridecaen-20-amine is sourced from PubChem (CID 176721904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).