1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide

C55H64BN7 — CID 10819285

IUPAC1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide
SMILESc1cc2nc(c1)CN1CCCCC[NH2+]Cc3cccc(n3)CN(CCCCCNC2)Cc2cccc(n2)C1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H43N7.C24H20B/c1-3-16-32-20-26-10-7-13-29(34-26)23-38-19-6-2-4-17-33-21-27-11-8-12-28(35-27)22-37(18-5-1)24-30-14-9-15-31(25-38)36-30;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h7-15,32-33H,1-6,16-25H2;1-20H/q;-1/p+1
InChIKeyLNUBPOSVUQIMBX-UHFFFAOYSA-O
MW833.98 g/mol
LogP6.46
Rot. Bonds4

About 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide

1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide (PubChem CID 10819285) has the molecular formula C55H64BN7 and a molecular weight of 833.98 g/mol. Its IUPAC name is 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide.

Molecular Properties

Compound Name1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide
PubChem CID10819285
Molecular FormulaC55H64BN7
Molecular Weight833.98 g/mol
Exact Mass833.53
IUPAC Name1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide
SMILESc1cc2nc(c1)CN1CCCCC[NH2+]Cc3cccc(n3)CN(CCCCCNC2)Cc2cccc(n2)C1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H43N7.C24H20B/c1-3-16-32-20-26-10-7-13-29(34-26)23-38-19-6-2-4-17-33-21-27-11-8-12-28(35-27)22-37(18-5-1)24-30-14-9-15-31(25-38)36-30;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h7-15,32-33H,1-6,16-25H2;1-20H/q;-1/p+1
InChIKeyLNUBPOSVUQIMBX-UHFFFAOYSA-O
XLogP6.46
TPSA73.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.98
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide?
The IUPAC name of 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide (CID 10819285) is 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide.
What is the SMILES notation for 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide?
The canonical SMILES for 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide is c1cc2nc(c1)CN1CCCCC[NH2+]Cc3cccc(n3)CN(CCCCCNC2)Cc2cccc(n2)C1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide?
The InChIKey is LNUBPOSVUQIMBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H43N7.C24H20B/c1-3-16-32-20-26-10-7-13-29(34-26)23-38-19-6-2-4-17-33-21-27-11-8-12-28(35-27)22-37(18-5-1)24-30-14-9-15-31(25-38)36-30;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h7-15,32-33H,1-6,16-25H2;1-20H/q;-1/p+1.
What are the key properties of 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide?
1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide has a molecular weight of 833.98 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15,23,36,37,38-hexaza-9-azoniapentacyclo[13.13.7.13,7.117,21.130,34]octatriaconta-3,5,7(38),17,19,21(37),30,32,34(36)-nonaene;tetraphenylboranuide is sourced from PubChem (CID 10819285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).