9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine

C54H36BN3O2 — CID 163734132

About 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine

9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine (PubChem CID 163734132) has the molecular formula C54H36BN3O2 and a molecular weight of 769.71 g/mol. Its IUPAC name is 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine
• PubChem CID: 163734132
• Molecular Formula: C54H36BN3O2
• Molecular Weight: 769.71 g/mol
• Exact Mass: 769.29
• IUPAC Name: 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccc4c(oc5cc(N(c6ccccc6)c6ccccc6)ccc54)c2O3)cc1
• InChI: InChI=1S/C54H36BN3O2/c1-6-18-37(19-7-1)56(38-20-8-2-9-21-38)42-30-31-44-45-32-33-47-54(53(45)59-50(44)35-42)60-51-36-43(57(39-22-10-3-11-23-39)40-24-12-4-13-25-40)34-49-52(51)55(47)46-28-16-17-29-48(46)58(49)41-26-14-5-15-27-41/h1-36H
• InChIKey: LCDFZJVPNFGQIL-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.71
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine?

The IUPAC name of 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine (CID 163734132) is 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine.

What is the SMILES notation for 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine?

The canonical SMILES for 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccc4c(oc5cc(N(c6ccccc6)c6ccccc6)ccc54)c2O3)cc1.

What is the InChIKey of 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine?

The InChIKey is LCDFZJVPNFGQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN3O2/c1-6-18-37(19-7-1)56(38-20-8-2-9-21-38)42-30-31-44-45-32-33-47-54(53(45)59-50(44)35-42)60-51-36-43(57(39-22-10-3-11-23-39)40-24-12-4-13-25-40)34-49-52(51)55(47)46-28-16-17-29-48(46)58(49)41-26-14-5-15-27-41/h1-36H.

What are the key properties of 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine?

9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine has a molecular weight of 769.71 g/mol, XLogP of 12.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,18-N,18-N,21-pentakis-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene-9,18-diamine is sourced from PubChem (CID 163734132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).