15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine

C42H32BNO2 — CID 146800947

About 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine

15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine (PubChem CID 146800947) has the molecular formula C42H32BNO2 and a molecular weight of 593.54 g/mol. Its IUPAC name is 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine
• PubChem CID: 146800947
• Molecular Formula: C42H32BNO2
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.25
• IUPAC Name: 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3ccccc3cc1O2
• InChI: InChI=1S/C42H32BNO2/c1-42(2,3)29-24-37-41-38(25-29)46-39-26-35(44(30-16-6-4-7-17-30)31-18-8-5-9-19-31)32-20-12-13-21-33(32)40(39)43(41)34-22-27-14-10-11-15-28(27)23-36(34)45-37/h4-26H,1-3H3
• InChIKey: RXWPIUUBVYMASR-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine?

The IUPAC name of 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine (CID 146800947) is 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine.

What is the SMILES notation for 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine?

The canonical SMILES for 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine is CC(C)(C)c1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3ccccc3cc1O2.

What is the InChIKey of 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine?

The InChIKey is RXWPIUUBVYMASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BNO2/c1-42(2,3)29-24-37-41-38(25-29)46-39-26-35(44(30-16-6-4-7-17-30)31-18-8-5-9-19-31)32-20-12-13-21-33(32)40(39)43(41)34-22-27-14-10-11-15-28(27)23-36(34)45-37/h4-26H,1-3H3.

What are the key properties of 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine?

15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine has a molecular weight of 593.54 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13,15,17(29),19,21,23,25,27-tridecaen-9-amine is sourced from PubChem (CID 146800947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).