15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C40H29BN2 — CID 155654543

IUPAC15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESc1ccc(CCN2c3ccccc3B3c4c2cccc4-n2c(-c4ccccc4)c(-c4ccccc4)c4cccc3c42)cc1
InChIInChI=1S/C40H29BN2/c1-4-14-28(15-5-1)26-27-42-34-23-11-10-21-32(34)41-33-22-12-20-31-37(29-16-6-2-7-17-29)39(30-18-8-3-9-19-30)43(40(31)33)36-25-13-24-35(42)38(36)41/h1-25H,26-27H2
InChIKeyARSZGJDXMJUKPI-UHFFFAOYSA-N
MW548.50 g/mol
LogP7.49
Rot. Bonds5

About 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 155654543) has the molecular formula C40H29BN2 and a molecular weight of 548.50 g/mol. Its IUPAC name is 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID155654543
Molecular FormulaC40H29BN2
Molecular Weight548.50 g/mol
Exact Mass548.24
IUPAC Name15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESc1ccc(CCN2c3ccccc3B3c4c2cccc4-n2c(-c4ccccc4)c(-c4ccccc4)c4cccc3c42)cc1
InChIInChI=1S/C40H29BN2/c1-4-14-28(15-5-1)26-27-42-34-23-11-10-21-32(34)41-33-22-12-20-31-37(29-16-6-2-7-17-29)39(30-18-8-3-9-19-30)43(40(31)33)36-25-13-24-35(42)38(36)41/h1-25H,26-27H2
InChIKeyARSZGJDXMJUKPI-UHFFFAOYSA-N
XLogP7.49
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 155654543) is 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is c1ccc(CCN2c3ccccc3B3c4c2cccc4-n2c(-c4ccccc4)c(-c4ccccc4)c4cccc3c42)cc1.
What is the InChIKey of 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is ARSZGJDXMJUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BN2/c1-4-14-28(15-5-1)26-27-42-34-23-11-10-21-32(34)41-33-22-12-20-31-37(29-16-6-2-7-17-29)39(30-18-8-3-9-19-30)43(40(31)33)36-25-13-24-35(42)38(36)41/h1-25H,26-27H2.
What are the key properties of 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 548.50 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-diphenyl-8-(2-phenylethyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 155654543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).