tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene

C36H12 — CID 11374181

IUPACtridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene
SMILESc1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c%10c3c4c5c%10c3c6c7c8c3c2c91
InChIInChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H
InChIKeyQMGQDOOJOCPYIA-UHFFFAOYSA-N
MW444.49 g/mol
LogP10.47
Rot. Bonds

About tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene

tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene (PubChem CID 11374181) has the molecular formula C36H12 and a molecular weight of 444.49 g/mol. Its IUPAC name is tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene.

Molecular Properties

Compound Nametridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene
PubChem CID11374181
Molecular FormulaC36H12
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Nametridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene
SMILESc1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c%10c3c4c5c%10c3c6c7c8c3c2c91
InChIInChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H
InChIKeyQMGQDOOJOCPYIA-UHFFFAOYSA-N
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene?
The IUPAC name of tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene (CID 11374181) is tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene.
What is the SMILES notation for tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene?
The canonical SMILES for tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene is c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c%10c3c4c5c%10c3c6c7c8c3c2c91.
What is the InChIKey of tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene?
The InChIKey is QMGQDOOJOCPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H.
What are the key properties of tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene?
tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene has a molecular weight of 444.49 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridecacyclo[26.7.1.02,27.03,7.04,25.05,14.06,11.08,35.015,24.018,23.021,29.022,26.032,36]hexatriaconta-1,3(7),4,6(11),8(35),9,12,14,16,18(23),19,21(29),22(26),24,27,30,32(36),33-octadecaene is sourced from PubChem (CID 11374181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).