10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine

C53H38BN3 — CID 169288167

IUPAC10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
SMILESCN1c2ccccc2B(c2ccccc2)c2c1cc1ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc2c1c34
InChIInChI=1S/C53H38BN3/c1-55-47-30-18-17-29-46(47)54(38-19-7-2-8-20-38)53-45-34-33-44-49(57(41-25-13-5-14-26-41)42-27-15-6-16-28-42)36-48(43-32-31-37(35-50(53)55)51(45)52(43)44)56(39-21-9-3-10-22-39)40-23-11-4-12-24-40/h2-36H,1H3
InChIKeyKETSTCDTFAOHAE-UHFFFAOYSA-N
MW727.72 g/mol
LogP12.12
Rot. Bonds7

About 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine

10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine (PubChem CID 169288167) has the molecular formula C53H38BN3 and a molecular weight of 727.72 g/mol. Its IUPAC name is 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine.

Molecular Properties

Compound Name10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
PubChem CID169288167
Molecular FormulaC53H38BN3
Molecular Weight727.72 g/mol
Exact Mass727.32
IUPAC Name10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine
SMILESCN1c2ccccc2B(c2ccccc2)c2c1cc1ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc2c1c34
InChIInChI=1S/C53H38BN3/c1-55-47-30-18-17-29-46(47)54(38-19-7-2-8-20-38)53-45-34-33-44-49(57(41-25-13-5-14-26-41)42-27-15-6-16-28-42)36-48(43-32-31-37(35-50(53)55)51(45)52(43)44)56(39-21-9-3-10-22-39)40-23-11-4-12-24-40/h2-36H,1H3
InChIKeyKETSTCDTFAOHAE-UHFFFAOYSA-N
XLogP12.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine with MolForge

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Related Compounds

17-N,17-N,19-N,19-N,2-pentamethyl-9-phenyl-2-aza-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene-17,19-diamine
CID 169288030
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255
2,2-dimethyl-N,N,9-triphenyl-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaen-17-amine
CID 169288268
9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
CID 169288112
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
CID 169288291
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 130181721
8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 155654627
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472

Frequently Asked Questions

What is the IUPAC name of 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine?
The IUPAC name of 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine (CID 169288167) is 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine.
What is the SMILES notation for 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine?
The canonical SMILES for 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine is CN1c2ccccc2B(c2ccccc2)c2c1cc1ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc2c1c34.
What is the InChIKey of 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine?
The InChIKey is KETSTCDTFAOHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38BN3/c1-55-47-30-18-17-29-46(47)54(38-19-7-2-8-20-38)53-45-34-33-44-49(57(41-25-13-5-14-26-41)42-27-15-6-16-28-42)36-48(43-32-31-37(35-50(53)55)51(45)52(43)44)56(39-21-9-3-10-22-39)40-23-11-4-12-24-40/h2-36H,1H3.
What are the key properties of 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine?
10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine has a molecular weight of 727.72 g/mol, XLogP of 12.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-17-N,17-N,19-N,19-N,3-pentakis-phenyl-10-aza-3-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene-17,19-diamine is sourced from PubChem (CID 169288167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).