7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone

C50H52N2O4 — CID 59773760

IUPAC7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
SMILESCC(C)=CCCC(C)CCc1ccc(-n2c(=O)c3cc4cc5cc6c(=O)n(-c7ccc(CCC(C)CCC=C(C)C)cc7)c(=O)c6cc5cc4cc3c2=O)cc1
InChIInChI=1S/C50H52N2O4/c1-31(2)9-7-11-33(5)13-15-35-17-21-41(22-18-35)51-47(53)43-27-37-25-39-29-45-46(30-40(39)26-38(37)28-44(43)48(51)54)50(56)52(49(45)55)42-23-19-36(20-24-42)16-14-34(6)12-8-10-32(3)4/h9-10,17-30,33-34H,7-8,11-16H2,1-6H3
InChIKeyLLBRZWOEQUOBAH-UHFFFAOYSA-N
MW744.98 g/mol
LogP10.83
Rot. Bonds14

About 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone

7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone (PubChem CID 59773760) has the molecular formula C50H52N2O4 and a molecular weight of 744.98 g/mol. Its IUPAC name is 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
PubChem CID59773760
Molecular FormulaC50H52N2O4
Molecular Weight744.98 g/mol
Exact Mass744.39
IUPAC Name7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
SMILESCC(C)=CCCC(C)CCc1ccc(-n2c(=O)c3cc4cc5cc6c(=O)n(-c7ccc(CCC(C)CCC=C(C)C)cc7)c(=O)c6cc5cc4cc3c2=O)cc1
InChIInChI=1S/C50H52N2O4/c1-31(2)9-7-11-33(5)13-15-35-17-21-41(22-18-35)51-47(53)43-27-37-25-39-29-45-46(30-40(39)26-38(37)28-44(43)48(51)54)50(56)52(49(45)55)42-23-19-36(20-24-42)16-14-34(6)12-8-10-32(3)4/h9-10,17-30,33-34H,7-8,11-16H2,1-6H3
InChIKeyLLBRZWOEQUOBAH-UHFFFAOYSA-N
XLogP10.83
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone?
The IUPAC name of 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone (CID 59773760) is 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone.
What is the SMILES notation for 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone?
The canonical SMILES for 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone is CC(C)=CCCC(C)CCc1ccc(-n2c(=O)c3cc4cc5cc6c(=O)n(-c7ccc(CCC(C)CCC=C(C)C)cc7)c(=O)c6cc5cc4cc3c2=O)cc1.
What is the InChIKey of 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone?
The InChIKey is LLBRZWOEQUOBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O4/c1-31(2)9-7-11-33(5)13-15-35-17-21-41(22-18-35)51-47(53)43-27-37-25-39-29-45-46(30-40(39)26-38(37)28-44(43)48(51)54)50(56)52(49(45)55)42-23-19-36(20-24-42)16-14-34(6)12-8-10-32(3)4/h9-10,17-30,33-34H,7-8,11-16H2,1-6H3.
What are the key properties of 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone?
7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone has a molecular weight of 744.98 g/mol, XLogP of 10.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[4-(3,7-dimethyloct-6-enyl)phenyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone is sourced from PubChem (CID 59773760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).