1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline

C48H37BN2 — CID 144588137

IUPAC1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline
SMILESC1=CCCC(C2=C(Nc3ccccc3-c3ccccc3)C=CCC2)=C1.c1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34
InChIInChI=1S/C24H14BN.C24H23N/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20;1-3-11-19(12-4-1)21-15-7-9-17-23(21)25-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-14H;1-5,7,9-13,15,17-18,25H,6,8,14,16H2
InChIKeyOKSKWHXIEMTGKX-UHFFFAOYSA-N
MW652.65 g/mol
LogP11.06
Rot. Bonds4

About 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline

1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline (PubChem CID 144588137) has the molecular formula C48H37BN2 and a molecular weight of 652.65 g/mol. Its IUPAC name is 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline.

Molecular Properties

Compound Name1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline
PubChem CID144588137
Molecular FormulaC48H37BN2
Molecular Weight652.65 g/mol
Exact Mass652.30
IUPAC Name1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline
SMILESC1=CCCC(C2=C(Nc3ccccc3-c3ccccc3)C=CCC2)=C1.c1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34
InChIInChI=1S/C24H14BN.C24H23N/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20;1-3-11-19(12-4-1)21-15-7-9-17-23(21)25-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-14H;1-5,7,9-13,15,17-18,25H,6,8,14,16H2
InChIKeyOKSKWHXIEMTGKX-UHFFFAOYSA-N
XLogP11.06
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline?
The IUPAC name of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline (CID 144588137) is 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline.
What is the SMILES notation for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline?
The canonical SMILES for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline is C1=CCCC(C2=C(Nc3ccccc3-c3ccccc3)C=CCC2)=C1.c1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34.
What is the InChIKey of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline?
The InChIKey is OKSKWHXIEMTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BN.C24H23N/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20;1-3-11-19(12-4-1)21-15-7-9-17-23(21)25-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-14H;1-5,7,9-13,15,17-18,25H,6,8,14,16H2.
What are the key properties of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline?
1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline has a molecular weight of 652.65 g/mol, XLogP of 11.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylaniline is sourced from PubChem (CID 144588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).