16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)

C78H66B2N2 — CID 71567847

IUPAC16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26N2.2C24H20B/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*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/h3-12,15-16H,13-14,17-18H2,1-2H3;2*1-20H/q+2;2*-1
InChIKeyHLJAQSYTLZMZBL-UHFFFAOYSA-N
MW1053.02 g/mol
LogP11.76
Rot. Bonds8

About 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)

16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) (PubChem CID 71567847) has the molecular formula C78H66B2N2 and a molecular weight of 1053.02 g/mol. Its IUPAC name is 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide).

Molecular Properties

Compound Name16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)
PubChem CID71567847
Molecular FormulaC78H66B2N2
Molecular Weight1053.02 g/mol
Exact Mass1052.54
IUPAC Name16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26N2.2C24H20B/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*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/h3-12,15-16H,13-14,17-18H2,1-2H3;2*1-20H/q+2;2*-1
InChIKeyHLJAQSYTLZMZBL-UHFFFAOYSA-N
XLogP11.76
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.02
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)?
The IUPAC name of 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) (CID 71567847) is 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide).
What is the SMILES notation for 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)?
The canonical SMILES for 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)?
The InChIKey is HLJAQSYTLZMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2.2C24H20B/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*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/h3-12,15-16H,13-14,17-18H2,1-2H3;2*1-20H/q+2;2*-1.
What are the key properties of 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide)?
16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) has a molecular weight of 1053.02 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene;bis(tetraphenylboranuide) is sourced from PubChem (CID 71567847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).