bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane

C42H25BN2 — CID 59221913

IUPACbis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane
SMILESc1ccc(B(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C42H25BN2/c1-2-12-26(13-3-1)43(27-22-33-29-14-4-8-18-37(29)44-38-19-9-5-15-30(38)34(23-27)41(33)44)28-24-35-31-16-6-10-20-39(31)45-40-21-11-7-17-32(40)36(25-28)42(35)45/h1-25H
InChIKeyLHDASKRRBGYMJL-UHFFFAOYSA-N
MW568.49 g/mol
LogP8.50
Rot. Bonds3

About bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane

bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane (PubChem CID 59221913) has the molecular formula C42H25BN2 and a molecular weight of 568.49 g/mol. Its IUPAC name is bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane.

Molecular Properties

Compound Namebis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane
PubChem CID59221913
Molecular FormulaC42H25BN2
Molecular Weight568.49 g/mol
Exact Mass568.21
IUPAC Namebis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane
SMILESc1ccc(B(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
InChIInChI=1S/C42H25BN2/c1-2-12-26(13-3-1)43(27-22-33-29-14-4-8-18-37(29)44-38-19-9-5-15-30(38)34(23-27)41(33)44)28-24-35-31-16-6-10-20-39(31)45-40-21-11-7-17-32(40)36(25-28)42(35)45/h1-25H
InChIKeyLHDASKRRBGYMJL-UHFFFAOYSA-N
XLogP8.50
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane?
The IUPAC name of bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane (CID 59221913) is bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane.
What is the SMILES notation for bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane?
The canonical SMILES for bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane is c1ccc(B(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.
What is the InChIKey of bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane?
The InChIKey is LHDASKRRBGYMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2/c1-2-12-26(13-3-1)43(27-22-33-29-14-4-8-18-37(29)44-38-19-9-5-15-30(38)34(23-27)41(33)44)28-24-35-31-16-6-10-20-39(31)45-40-21-11-7-17-32(40)36(25-28)42(35)45/h1-25H.
What are the key properties of bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane?
bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane has a molecular weight of 568.49 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-phenylborane is sourced from PubChem (CID 59221913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).