9-N,21-N-di(dibenzofuran-1-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

C62H37BN2O4 — CID 147074089

About 9-N,21-N-di(dibenzofuran-1-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(dibenzofuran-1-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 147074089) has the molecular formula C62H37BN2O4 and a molecular weight of 884.80 g/mol. Its IUPAC name is 9-N,21-N-di(dibenzofuran-1-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(dibenzofuran-1-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: 147074089
• Molecular Formula: C62H37BN2O4
• Molecular Weight: 884.80 g/mol
• Exact Mass: 884.28
• IUPAC Name: 9-N,21-N-di(dibenzofuran-1-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)c5cccc6oc7ccccc7c56)c5ccccc5c42)O3)c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C62H37BN2O4/c1-3-18-38(19-4-1)64(46-28-15-32-52-58(46)44-26-11-13-30-50(44)66-52)48-36-56-60(42-24-9-7-22-40(42)48)63-61-43-25-10-8-23-41(43)49(37-57(61)69-55-35-17-34-54(68-56)62(55)63)65(39-20-5-2-6-21-39)47-29-16-33-53-59(47)45-27-12-14-31-51(45)67-53/h1-37H
• InChIKey: BFPSEFDUXCWANQ-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.80
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N,21-N-di(dibenzofuran-1-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(dibenzofuran-1-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 147074089) is 9-N,21-N-di(dibenzofuran-1-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(dibenzofuran-1-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(dibenzofuran-1-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)c5cccc6oc7ccccc7c56)c5ccccc5c42)O3)c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 9-N,21-N-di(dibenzofuran-1-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 BFPSEFDUXCWANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37BN2O4/c1-3-18-38(19-4-1)64(46-28-15-32-52-58(46)44-26-11-13-30-50(44)66-52)48-36-56-60(42-24-9-7-22-40(42)48)63-61-43-25-10-8-23-41(43)49(37-57(61)69-55-35-17-34-54(68-56)62(55)63)65(39-20-5-2-6-21-39)47-29-16-33-53-59(47)45-27-12-14-31-51(45)67-53/h1-37H.

What are the key properties of 9-N,21-N-di(dibenzofuran-1-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(dibenzofuran-1-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 884.80 g/mol, XLogP of 15.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,21-N-di(dibenzofuran-1-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 147074089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).