12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene

C36H34 — CID 123495218

IUPAC12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene
SMILESCC1=C2C=CC=CC2C2CCC3C4C=CC5c6c(ccc(c64)C4=CC=C1C2C43)C1=C(C=CCC1)C5C
InChIInChI=1S/C36H34/c1-19-21-7-3-5-9-25(21)27-15-17-31-30-14-12-24-20(2)22-8-4-6-10-26(22)28-16-18-32(36(30)34(24)28)29-13-11-23(19)33(27)35(29)31/h3-5,7-9,11-14,16,18,20,24-25,27,30-31,33,35H,6,10,15,17H2,1-2H3
InChIKeyPOFQNNTUYTTZFC-UHFFFAOYSA-N
MW466.67 g/mol
LogP8.84
Rot. Bonds

About 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene

12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene (PubChem CID 123495218) has the molecular formula C36H34 and a molecular weight of 466.67 g/mol. Its IUPAC name is 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene.

Molecular Properties

Compound Name12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene
PubChem CID123495218
Molecular FormulaC36H34
Molecular Weight466.67 g/mol
Exact Mass466.27
IUPAC Name12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene
SMILESCC1=C2C=CC=CC2C2CCC3C4C=CC5c6c(ccc(c64)C4=CC=C1C2C43)C1=C(C=CCC1)C5C
InChIInChI=1S/C36H34/c1-19-21-7-3-5-9-25(21)27-15-17-31-30-14-12-24-20(2)22-8-4-6-10-26(22)28-16-18-32(36(30)34(24)28)29-13-11-23(19)33(27)35(29)31/h3-5,7-9,11-14,16,18,20,24-25,27,30-31,33,35H,6,10,15,17H2,1-2H3
InChIKeyPOFQNNTUYTTZFC-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene?
The IUPAC name of 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene (CID 123495218) is 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene.
What is the SMILES notation for 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene?
The canonical SMILES for 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene is CC1=C2C=CC=CC2C2CCC3C4C=CC5c6c(ccc(c64)C4=CC=C1C2C43)C1=C(C=CCC1)C5C.
What is the InChIKey of 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene?
The InChIKey is POFQNNTUYTTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34/c1-19-21-7-3-5-9-25(21)27-15-17-31-30-14-12-24-20(2)22-8-4-6-10-26(22)28-16-18-32(36(30)34(24)28)29-13-11-23(19)33(27)35(29)31/h3-5,7-9,11-14,16,18,20,24-25,27,30-31,33,35H,6,10,15,17H2,1-2H3.
What are the key properties of 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene?
12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene has a molecular weight of 466.67 g/mol, XLogP of 8.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-dimethylnonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6(11),9,14,22,24,26,28,33-undecaene is sourced from PubChem (CID 123495218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).