heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne

C36H30 — CID 10576036

IUPACheptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne
SMILESc1c#cc2c(c#cc#cc3c(c#cc#cc4c(c#1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C36H30/c1-2-8-32-26-17-19-28(20-18-26)34(32)10-5-6-12-36-30-23-21-29(22-24-30)35(36)11-4-3-9-33-27-15-13-25(14-16-27)31(33)7-1/h25-30H,13-24H2
InChIKeyAWGHQWMVESJIAW-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.93
Rot. Bonds

About heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne

heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne (PubChem CID 10576036) has the molecular formula C36H30 and a molecular weight of 462.64 g/mol. Its IUPAC name is heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne.

Molecular Properties

Compound Nameheptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne
PubChem CID10576036
Molecular FormulaC36H30
Molecular Weight462.64 g/mol
Exact Mass462.23
IUPAC Nameheptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne
SMILESc1c#cc2c(c#cc#cc3c(c#cc#cc4c(c#1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C36H30/c1-2-8-32-26-17-19-28(20-18-26)34(32)10-5-6-12-36-30-23-21-29(22-24-30)35(36)11-4-3-9-33-27-15-13-25(14-16-27)31(33)7-1/h25-30H,13-24H2
InChIKeyAWGHQWMVESJIAW-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne?
The IUPAC name of heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne (CID 10576036) is heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne.
What is the SMILES notation for heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne?
The canonical SMILES for heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne is c1c#cc2c(c#cc#cc3c(c#cc#cc4c(c#1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1.
What is the InChIKey of heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne?
The InChIKey is AWGHQWMVESJIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30/c1-2-8-32-26-17-19-28(20-18-26)34(32)10-5-6-12-36-30-23-21-29(22-24-30)35(36)11-4-3-9-33-27-15-13-25(14-16-27)31(33)7-1/h25-30H,13-24H2.
What are the key properties of heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne?
heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne has a molecular weight of 462.64 g/mol, XLogP of 7.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne is sourced from PubChem (CID 10576036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).