7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

C27H26 — CID 158517712

IUPAC7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILESCCCC1=Cc2c(ccc3c2ccc2cc4cc(CCC)ccc4cc23)C1
InChIInChI=1S/C27H26/c1-3-5-18-7-8-20-17-27-22(16-23(20)13-18)10-12-24-25(27)11-9-21-14-19(6-4-2)15-26(21)24/h7-13,15-17H,3-6,14H2,1-2H3
InChIKeyQFPDJNSPNBWULT-UHFFFAOYSA-N
MW350.51 g/mol
LogP7.84
Rot. Bonds4

About 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (PubChem CID 158517712) has the molecular formula C27H26 and a molecular weight of 350.51 g/mol. Its IUPAC name is 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
PubChem CID158517712
Molecular FormulaC27H26
Molecular Weight350.51 g/mol
Exact Mass350.20
IUPAC Name7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILESCCCC1=Cc2c(ccc3c2ccc2cc4cc(CCC)ccc4cc23)C1
InChIInChI=1S/C27H26/c1-3-5-18-7-8-20-17-27-22(16-23(20)13-18)10-12-24-25(27)11-9-21-14-19(6-4-2)15-26(21)24/h7-13,15-17H,3-6,14H2,1-2H3
InChIKeyQFPDJNSPNBWULT-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The IUPAC name of 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (CID 158517712) is 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The canonical SMILES for 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is CCCC1=Cc2c(ccc3c2ccc2cc4cc(CCC)ccc4cc23)C1.
What is the InChIKey of 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The InChIKey is QFPDJNSPNBWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26/c1-3-5-18-7-8-20-17-27-22(16-23(20)13-18)10-12-24-25(27)11-9-21-14-19(6-4-2)15-26(21)24/h7-13,15-17H,3-6,14H2,1-2H3.
What are the key properties of 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene has a molecular weight of 350.51 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 158517712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).