9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

C66H41BN2O2 — CID 148671912

About 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (PubChem CID 148671912) has the molecular formula C66H41BN2O2 and a molecular weight of 904.88 g/mol. Its IUPAC name is 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.

Molecular Properties

• Compound Name: 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
• PubChem CID: 148671912
• Molecular Formula: C66H41BN2O2
• Molecular Weight: 904.88 g/mol
• Exact Mass: 904.33
• IUPAC Name: 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
• SMILES: c1ccc(N(c2cc3c(c4ccccc24)B2c4c(cccc4Oc4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c42)O3)c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C66H41BN2O2/c1-3-22-44(23-4-1)68(56-38-42-20-7-9-26-46(42)48-28-11-13-30-50(48)56)58-40-62-64(54-34-17-15-32-52(54)58)67-65-55-35-18-16-33-53(55)59(41-63(65)71-61-37-19-36-60(70-62)66(61)67)69(45-24-5-2-6-25-45)57-39-43-21-8-10-27-47(43)49-29-12-14-31-51(49)57/h1-41H
• InChIKey: NPWOSXDQECKSDH-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.88
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The IUPAC name of 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (CID 148671912) is 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.

What is the SMILES notation for 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The canonical SMILES for 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is c1ccc(N(c2cc3c(c4ccccc24)B2c4c(cccc4Oc4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c42)O3)c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The InChIKey is NPWOSXDQECKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BN2O2/c1-3-22-44(23-4-1)68(56-38-42-20-7-9-26-46(42)48-28-11-13-30-50(48)56)58-40-62-64(54-34-17-15-32-52(54)58)67-65-55-35-18-16-33-53(55)59(41-63(65)71-61-37-19-36-60(70-62)66(61)67)69(45-24-5-2-6-25-45)57-39-43-21-8-10-27-47(43)49-29-12-14-31-51(49)57/h1-41H.

What are the key properties of 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine has a molecular weight of 904.88 g/mol, XLogP of 16.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,21-N-di(phenanthren-9-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is sourced from PubChem (CID 148671912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).