N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine

C40H27BN2 — CID 90069910

About N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine

N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine (PubChem CID 90069910) has the molecular formula C40H27BN2 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine
• PubChem CID: 90069910
• Molecular Formula: C40H27BN2
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine
• SMILES: c1ccc(N(c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccccc4N23)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C40H27BN2/c1-2-15-29(16-3-1)42(38-24-12-14-28-13-4-5-17-31(28)38)30-25-26-40-35(27-30)33-19-7-10-22-37(33)41-36-21-9-6-18-32(36)34-20-8-11-23-39(34)43(40)41/h1-27H
• InChIKey: NNWLJEMSXZIZTI-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine?

The IUPAC name of N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine (CID 90069910) is N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine?

The canonical SMILES for N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine is c1ccc(N(c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccccc4N23)c2cccc3ccccc23)cc1.

What is the InChIKey of N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine?

The InChIKey is NNWLJEMSXZIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BN2/c1-2-15-29(16-3-1)42(38-24-12-14-28-13-4-5-17-31(28)38)30-25-26-40-35(27-30)33-19-7-10-22-37(33)41-36-21-9-6-18-32(36)34-20-8-11-23-39(34)43(40)41/h1-27H.

What are the key properties of N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine?

N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine has a molecular weight of 546.48 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-phenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-amine is sourced from PubChem (CID 90069910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).