nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene

C44H32 — CID 11766892

IUPACnonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene
SMILESc1ccc2c3cc(c-2cc1)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)C3
InChIInChI=1S/C44H32/c1-5-13-37-29-21-30(38(37)14-6-1)26-32-23-34(42-18-10-3-8-16-40(32)42)28-36-24-35(43-19-11-4-12-20-44(36)43)27-33-22-31(25-29)39-15-7-2-9-17-41(33)39/h1-24H,25-28H2
InChIKeyKBXCXCUSIHGAGA-UHFFFAOYSA-N
MW560.74 g/mol
LogP10.78
Rot. Bonds

About nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene

nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene (PubChem CID 11766892) has the molecular formula C44H32 and a molecular weight of 560.74 g/mol. Its IUPAC name is nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene.

Molecular Properties

Compound Namenonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene
PubChem CID11766892
Molecular FormulaC44H32
Molecular Weight560.74 g/mol
Exact Mass560.25
IUPAC Namenonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene
SMILESc1ccc2c3cc(c-2cc1)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)C3
InChIInChI=1S/C44H32/c1-5-13-37-29-21-30(38(37)14-6-1)26-32-23-34(42-18-10-3-8-16-40(32)42)28-36-24-35(43-19-11-4-12-20-44(36)43)27-33-22-31(25-29)39-15-7-2-9-17-41(33)39/h1-24H,25-28H2
InChIKeyKBXCXCUSIHGAGA-UHFFFAOYSA-N
XLogP10.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene?
The IUPAC name of nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene (CID 11766892) is nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene.
What is the SMILES notation for nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene?
The canonical SMILES for nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene is c1ccc2c3cc(c-2cc1)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)Cc1cc(c2cccccc1-2)C3.
What is the InChIKey of nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene?
The InChIKey is KBXCXCUSIHGAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32/c1-5-13-37-29-21-30(38(37)14-6-1)26-32-23-34(42-18-10-3-8-16-40(32)42)28-36-24-35(43-19-11-4-12-20-44(36)43)27-33-22-31(25-29)39-15-7-2-9-17-41(33)39/h1-24H,25-28H2.
What are the key properties of nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene?
nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene has a molecular weight of 560.74 g/mol, XLogP of 10.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[31.7.1.13,11.113,21.123,31.04,10.014,20.024,30.034,40]tetratetraconta-1(41),3(44),4,6,8,10,13(43),14,16,18,20,23,25,27,29,31(42),33,35,37,39-icosaene is sourced from PubChem (CID 11766892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).