heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene

C36H24 — CID 59760658

IUPACheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
SMILESc1ccc2ccc3ccccc3c3c4ccccc4c(c4ccccc4ccc2c1)c1ccccc13
InChIInChI=1S/C36H24/c1-2-12-26-22-24-28-14-4-6-16-30(28)36-33-19-9-7-17-31(33)35(32-18-8-10-20-34(32)36)29-15-5-3-13-27(29)23-21-25(26)11-1/h1-24H/b23-21-,24-22-,25-21-,26-22-,27-23-,28-24-,35-29-,36-30-
InChIKeyMMALDQCSGZSVDT-STNQSQIYSA-N
MW456.59 g/mol
LogP10.29
Rot. Bonds

About heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene

heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene (PubChem CID 59760658) has the molecular formula C36H24 and a molecular weight of 456.59 g/mol. Its IUPAC name is heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene.

Molecular Properties

Compound Nameheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
PubChem CID59760658
Molecular FormulaC36H24
Molecular Weight456.59 g/mol
Exact Mass456.19
IUPAC Nameheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
SMILESc1ccc2ccc3ccccc3c3c4ccccc4c(c4ccccc4ccc2c1)c1ccccc13
InChIInChI=1S/C36H24/c1-2-12-26-22-24-28-14-4-6-16-30(28)36-33-19-9-7-17-31(33)35(32-18-8-10-20-34(32)36)29-15-5-3-13-27(29)23-21-25(26)11-1/h1-24H/b23-21-,24-22-,25-21-,26-22-,27-23-,28-24-,35-29-,36-30-
InChIKeyMMALDQCSGZSVDT-STNQSQIYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene?
The IUPAC name of heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene (CID 59760658) is heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene.
What is the SMILES notation for heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene?
The canonical SMILES for heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene is c1ccc2ccc3ccccc3c3c4ccccc4c(c4ccccc4ccc2c1)c1ccccc13.
What is the InChIKey of heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene?
The InChIKey is MMALDQCSGZSVDT-STNQSQIYSA-N. The full InChI is InChI=1S/C36H24/c1-2-12-26-22-24-28-14-4-6-16-30(28)36-33-19-9-7-17-31(33)35(32-18-8-10-20-34(32)36)29-15-5-3-13-27(29)23-21-25(26)11-1/h1-24H/b23-21-,24-22-,25-21-,26-22-,27-23-,28-24-,35-29-,36-30-.
What are the key properties of heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene?
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene has a molecular weight of 456.59 g/mol, XLogP of 10.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene is sourced from PubChem (CID 59760658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).