heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne

C30H30 — CID 10500624

IUPACheptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne
SMILESC1#CC2=C(C#CC3=C(C#CC4=C1C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C30H30/c1-2-20-4-3-19(1)25-13-14-27-21-5-7-23(8-6-21)29(27)17-18-30-24-11-9-22(10-12-24)28(30)16-15-26(20)25/h19-24H,1-12H2
InChIKeyJDNMTXYWSRSKQX-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.36
Rot. Bonds

About heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne

heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne (PubChem CID 10500624) has the molecular formula C30H30 and a molecular weight of 390.57 g/mol. Its IUPAC name is heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne.

Molecular Properties

Compound Nameheptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne
PubChem CID10500624
Molecular FormulaC30H30
Molecular Weight390.57 g/mol
Exact Mass390.23
IUPAC Nameheptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne
SMILESC1#CC2=C(C#CC3=C(C#CC4=C1C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C30H30/c1-2-20-4-3-19(1)25-13-14-27-21-5-7-23(8-6-21)29(27)17-18-30-24-11-9-22(10-12-24)28(30)16-15-26(20)25/h19-24H,1-12H2
InChIKeyJDNMTXYWSRSKQX-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne?
The IUPAC name of heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne (CID 10500624) is heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne.
What is the SMILES notation for heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne?
The canonical SMILES for heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne is C1#CC2=C(C#CC3=C(C#CC4=C1C1CCC4CC1)C1CCC3CC1)C1CCC2CC1.
What is the InChIKey of heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne?
The InChIKey is JDNMTXYWSRSKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30/c1-2-20-4-3-19(1)25-13-14-27-21-5-7-23(8-6-21)29(27)17-18-30-24-11-9-22(10-12-24)28(30)16-15-26(20)25/h19-24H,1-12H2.
What are the key properties of heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne?
heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne has a molecular weight of 390.57 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne is sourced from PubChem (CID 10500624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).