heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene

C29H22 — CID 20588402

IUPACheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene
SMILESc1ccc2c(c1)-c1ccccc1C1C2CC2c3ccccc3-c3ccccc3C21
InChIInChI=1S/C29H22/c1-3-13-22-18(9-1)20-11-5-7-15-24(20)28-26(22)17-27-23-14-4-2-10-19(23)21-12-6-8-16-25(21)29(27)28/h1-16,26-29H,17H2
InChIKeyNYCCGCNDMUCLOK-UHFFFAOYSA-N
MW370.50 g/mol
LogP7.49
Rot. Bonds

About heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene

heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene (PubChem CID 20588402) has the molecular formula C29H22 and a molecular weight of 370.50 g/mol. Its IUPAC name is heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene.

Molecular Properties

Compound Nameheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene
PubChem CID20588402
Molecular FormulaC29H22
Molecular Weight370.50 g/mol
Exact Mass370.17
IUPAC Nameheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene
SMILESc1ccc2c(c1)-c1ccccc1C1C2CC2c3ccccc3-c3ccccc3C21
InChIInChI=1S/C29H22/c1-3-13-22-18(9-1)20-11-5-7-15-24(20)28-26(22)17-27-23-14-4-2-10-19(23)21-12-6-8-16-25(21)29(27)28/h1-16,26-29H,17H2
InChIKeyNYCCGCNDMUCLOK-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene?
The IUPAC name of heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene (CID 20588402) is heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene.
What is the SMILES notation for heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene?
The canonical SMILES for heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene is c1ccc2c(c1)-c1ccccc1C1C2CC2c3ccccc3-c3ccccc3C21.
What is the InChIKey of heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene?
The InChIKey is NYCCGCNDMUCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22/c1-3-13-22-18(9-1)20-11-5-7-15-24(20)28-26(22)17-27-23-14-4-2-10-19(23)21-12-6-8-16-25(21)29(27)28/h1-16,26-29H,17H2.
What are the key properties of heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene?
heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene has a molecular weight of 370.50 g/mol, XLogP of 7.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene is sourced from PubChem (CID 20588402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).