heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene

C51H66 — CID 91617435

IUPACheptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene
SMILESC1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2CC1C1CCC3C4C=CC(C4)C3CCC3C4CCC(C4)C3CCC21
InChIInChI=1S/C27H38.C24H28/c1-2-17-13-16(1)22-7-8-24-18-3-4-20(14-18)26(24)11-12-27-21-6-5-19(15-21)25(27)10-9-23(17)22;1-2-10-5-9(1)17-13-7-14(18(10)17)22-21(13)23-15-8-16(24(22)23)20-12-4-3-11(6-12)19(15)20/h1-4,16-27H,5-15H2;1-4,9-24H,5-8H2
InChIKeyACOIVADPSGJLTO-UHFFFAOYSA-N
MW679.09 g/mol
LogP11.52
Rot. Bonds

About heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene

heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene (PubChem CID 91617435) has the molecular formula C51H66 and a molecular weight of 679.09 g/mol. Its IUPAC name is heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene.

Molecular Properties

Compound Nameheptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene
PubChem CID91617435
Molecular FormulaC51H66
Molecular Weight679.09 g/mol
Exact Mass678.52
IUPAC Nameheptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene
SMILESC1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2CC1C1CCC3C4C=CC(C4)C3CCC3C4CCC(C4)C3CCC21
InChIInChI=1S/C27H38.C24H28/c1-2-17-13-16(1)22-7-8-24-18-3-4-20(14-18)26(24)11-12-27-21-6-5-19(15-21)25(27)10-9-23(17)22;1-2-10-5-9(1)17-13-7-14(18(10)17)22-21(13)23-15-8-16(24(22)23)20-12-4-3-11(6-12)19(15)20/h1-4,16-27H,5-15H2;1-4,9-24H,5-8H2
InChIKeyACOIVADPSGJLTO-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene?
The IUPAC name of heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene (CID 91617435) is heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene.
What is the SMILES notation for heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene?
The canonical SMILES for heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene is C1=CC2CC1C1C3CC(C21)C1C3C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2CC1C1CCC3C4C=CC(C4)C3CCC3C4CCC(C4)C3CCC21.
What is the InChIKey of heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene?
The InChIKey is ACOIVADPSGJLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38.C24H28/c1-2-17-13-16(1)22-7-8-24-18-3-4-20(14-18)26(24)11-12-27-21-6-5-19(15-21)25(27)10-9-23(17)22;1-2-10-5-9(1)17-13-7-14(18(10)17)22-21(13)23-15-8-16(24(22)23)20-12-4-3-11(6-12)19(15)20/h1-4,16-27H,5-15H2;1-4,9-24H,5-8H2.
What are the key properties of heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene?
heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene has a molecular weight of 679.09 g/mol, XLogP of 11.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[20.2.1.16,9.114,17.02,21.05,10.013,18]heptacosa-7,15-diene;nonacyclo[12.6.1.14,11.16,9.116,19.02,13.03,12.05,10.015,20]tetracosa-7,17-diene is sourced from PubChem (CID 91617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).