15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine

C64H41BN2O2 — CID 149099519

About 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine

15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine (PubChem CID 149099519) has the molecular formula C64H41BN2O2 and a molecular weight of 880.86 g/mol. Its IUPAC name is 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine.

Molecular Properties

• Compound Name: 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
• PubChem CID: 149099519
• Molecular Formula: C64H41BN2O2
• Molecular Weight: 880.86 g/mol
• Exact Mass: 880.33
• IUPAC Name: 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cc(-c5cc6ccccc6c6ccccc56)cc4Oc4cc(N(c5ccccc5)c5ccccc5)c5ccccc5c42)O3)cc1
• InChI: InChI=1S/C64H41BN2O2/c1-5-22-44(23-6-1)66(45-24-7-2-8-25-45)56-40-60-62(53-35-19-17-33-51(53)56)65-63-54-36-20-18-34-52(54)57(67(46-26-9-3-10-27-46)47-28-11-4-12-29-47)41-61(63)69-59-39-43(38-58(68-60)64(59)65)55-37-42-21-13-14-30-48(42)49-31-15-16-32-50(49)55/h1-41H
• InChIKey: QUJAQVHBIKUSRY-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.86
LogP ≤ 5	15.63
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 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine?

The IUPAC name of 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine (CID 149099519) is 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine.

What is the SMILES notation for 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine?

The canonical SMILES for 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine is c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cc(-c5cc6ccccc6c6ccccc56)cc4Oc4cc(N(c5ccccc5)c5ccccc5)c5ccccc5c42)O3)cc1.

What is the InChIKey of 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine?

The InChIKey is QUJAQVHBIKUSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41BN2O2/c1-5-22-44(23-6-1)66(45-24-7-2-8-25-45)56-40-60-62(53-35-19-17-33-51(53)56)65-63-54-36-20-18-34-52(54)57(67(46-26-9-3-10-27-46)47-28-11-4-12-29-47)41-61(63)69-59-39-43(38-58(68-60)64(59)65)55-37-42-21-13-14-30-48(42)49-31-15-16-32-50(49)55/h1-41H.

What are the key properties of 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine?

15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine has a molecular weight of 880.86 g/mol, XLogP of 15.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenanthren-9-yl-9-N,9-N,21-N,21-N-tetraphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine is sourced from PubChem (CID 149099519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).