heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone

C30H14O4 — CID 44720480

IUPACheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1ccc1cc3c(ccc4c(=O)c5ccccc5c(=O)c43)cc12
InChIInChI=1S/C30H14O4/c31-27-17-5-1-3-7-19(17)29(33)25-21(27)11-9-15-14-24-16(13-23(15)25)10-12-22-26(24)30(34)20-8-4-2-6-18(20)28(22)32/h1-14H
InChIKeyVQZLNCZSYOUYEM-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.92
Rot. Bonds

About heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone

heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone (PubChem CID 44720480) has the molecular formula C30H14O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone.

Molecular Properties

Compound Nameheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
PubChem CID44720480
Molecular FormulaC30H14O4
Molecular Weight438.44 g/mol
Exact Mass438.09
IUPAC Nameheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1ccc1cc3c(ccc4c(=O)c5ccccc5c(=O)c43)cc12
InChIInChI=1S/C30H14O4/c31-27-17-5-1-3-7-19(17)29(33)25-21(27)11-9-15-14-24-16(13-23(15)25)10-12-22-26(24)30(34)20-8-4-2-6-18(20)28(22)32/h1-14H
InChIKeyVQZLNCZSYOUYEM-UHFFFAOYSA-N
XLogP4.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The IUPAC name of heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone (CID 44720480) is heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone.
What is the SMILES notation for heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The canonical SMILES for heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone is O=c1c2ccccc2c(=O)c2c1ccc1cc3c(ccc4c(=O)c5ccccc5c(=O)c43)cc12.
What is the InChIKey of heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
The InChIKey is VQZLNCZSYOUYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14O4/c31-27-17-5-1-3-7-19(17)29(33)25-21(27)11-9-15-14-24-16(13-23(15)25)10-12-22-26(24)30(34)20-8-4-2-6-18(20)28(22)32/h1-14H.
What are the key properties of heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone?
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone has a molecular weight of 438.44 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone is sourced from PubChem (CID 44720480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).