11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine

C48H35BN2 — CID 140863423

IUPAC11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine
SMILESc1ccc(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C48H35BN2/c1-6-18-36(19-7-1)49-47-34-41(50(37-20-8-2-9-21-37)38-22-10-3-11-23-38)30-32-45(47)43-28-16-17-29-44(43)46-33-31-42(35-48(46)49)51(39-24-12-4-13-25-39)40-26-14-5-15-27-40/h1-35H
InChIKeyMZFYSVWLEGZNND-UHFFFAOYSA-N
MW650.63 g/mol
LogP10.79
Rot. Bonds7

About 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine

11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine (PubChem CID 140863423) has the molecular formula C48H35BN2 and a molecular weight of 650.63 g/mol. Its IUPAC name is 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine.

Molecular Properties

Compound Name11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine
PubChem CID140863423
Molecular FormulaC48H35BN2
Molecular Weight650.63 g/mol
Exact Mass650.29
IUPAC Name11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine
SMILESc1ccc(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C48H35BN2/c1-6-18-36(19-7-1)49-47-34-41(50(37-20-8-2-9-21-37)38-22-10-3-11-23-38)30-32-45(47)43-28-16-17-29-44(43)46-33-31-42(35-48(46)49)51(39-24-12-4-13-25-39)40-26-14-5-15-27-40/h1-35H
InChIKeyMZFYSVWLEGZNND-UHFFFAOYSA-N
XLogP10.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine?
The IUPAC name of 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine (CID 140863423) is 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine.
What is the SMILES notation for 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine?
The canonical SMILES for 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine is c1ccc(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)cc1.
What is the InChIKey of 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine?
The InChIKey is MZFYSVWLEGZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2/c1-6-18-36(19-7-1)49-47-34-41(50(37-20-8-2-9-21-37)38-22-10-3-11-23-38)30-32-45(47)43-28-16-17-29-44(43)46-33-31-42(35-48(46)49)51(39-24-12-4-13-25-39)40-26-14-5-15-27-40/h1-35H.
What are the key properties of 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine?
11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine has a molecular weight of 650.63 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N,11-N,17-N,17-N,14-pentakis-phenyl-14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-11,17-diamine is sourced from PubChem (CID 140863423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).