9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine

About 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine

9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine (PubChem CID 155642733) has the molecular formula C46H29BN8 and a molecular weight of 704.61 g/mol. Its IUPAC name is 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine.

Molecular Properties

Compound Name	9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine
PubChem CID	155642733
Molecular Formula	C46H29BN8
Molecular Weight	704.61 g/mol
Exact Mass	704.26
IUPAC Name	9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine
SMILES	c1ccc(N2c3ccccc3B3c4c2cc(N(c2ccccn2)c2ccccn2)cc4-n2c4c3cccc4c3c4ncccc4n(-c4ccccn4)c32)cc1
InChI	InChI=1S/C46H29BN8/c1-2-14-30(15-3-1)52-35-19-5-4-17-33(35)47-34-18-12-16-32-42-44-36(20-13-27-51-44)54(41-23-8-11-26-50-41)46(42)55(45(32)34)38-29-31(28-37(52)43(38)47)53(39-21-6-9-24-48-39)40-22-7-10-25-49-40/h1-29H
InChIKey	HRVGPEXIKJFGHW-UHFFFAOYSA-N
XLogP	8.39
TPSA	67.90 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine?

The IUPAC name of 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine (CID 155642733) is 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine.

What is the SMILES notation for 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine?

The canonical SMILES for 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine is c1ccc(N2c3ccccc3B3c4c2cc(N(c2ccccn2)c2ccccn2)cc4-n2c4c3cccc4c3c4ncccc4n(-c4ccccn4)c32)cc1.

What is the InChIKey of 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine?

The InChIKey is HRVGPEXIKJFGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN8/c1-2-14-30(15-3-1)52-35-19-5-4-17-33(35)47-34-18-12-16-32-42-44-36(20-13-27-51-44)54(41-23-8-11-26-50-41)46(42)55(45(32)34)38-29-31(28-37(52)43(38)47)53(39-21-6-9-24-48-39)40-22-7-10-25-49-40/h1-29H.

What are the key properties of 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine?

9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine has a molecular weight of 704.61 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-N,N,17-tripyridin-2-yl-9,15,17,22-tetraza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16(24),18(23),19,21,25,27-tridecaen-12-amine is sourced from PubChem (CID 155642733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).