N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine

C54H31B2N3O2 — CID 174000294

About N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine

N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine (PubChem CID 174000294) has the molecular formula C54H31B2N3O2 and a molecular weight of 775.49 g/mol. Its IUPAC name is N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine
• PubChem CID: 174000294
• Molecular Formula: C54H31B2N3O2
• Molecular Weight: 775.49 g/mol
• Exact Mass: 775.26
• IUPAC Name: N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3-n3c4ccccc4c4cc6c7ccccc7n-5c6c2c43)cc1
• InChI: InChI=1S/C54H31B2N3O2/c1-3-15-32(16-4-1)57(33-17-5-2-6-18-33)34-27-49-51-50(28-34)61-48-31-46-41(30-42(48)56(51)40-22-10-14-26-47(40)60-49)55-39-21-9-13-25-45(39)58-43-23-11-7-19-35(43)37-29-38-36-20-8-12-24-44(36)59(46)54(38)52(55)53(37)58/h1-31H
• InChIKey: CFNXOASCPCKDSG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 31.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.49
LogP ≤ 5	9.22
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 N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine?

The IUPAC name of N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine (CID 174000294) is N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine.

What is the SMILES notation for N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine?

The canonical SMILES for N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3-n3c4ccccc4c4cc6c7ccccc7n-5c6c2c43)cc1.

What is the InChIKey of N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine?

The InChIKey is CFNXOASCPCKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31B2N3O2/c1-3-15-32(16-4-1)57(33-17-5-2-6-18-33)34-27-49-51-50(28-34)61-48-31-46-41(30-42(48)56(51)40-22-10-14-26-47(40)60-49)55-39-21-9-13-25-45(39)58-43-23-11-7-19-35(43)37-29-38-36-20-8-12-24-44(36)59(46)54(38)52(55)53(37)58/h1-31H.

What are the key properties of N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine?

N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine has a molecular weight of 775.49 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine is sourced from PubChem (CID 174000294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).