13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene

C50H30N4O2 — CID 89416925

IUPAC13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
SMILESCn1cc2ccc3c(-c4cccc5c4oc4ccccc45)cc4cc5c(cc(-c6cccc7c6oc6ccccc67)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C50H30N4O2/c1-53-25-27-17-19-33-41(37-13-7-11-35-31-9-3-5-15-43(31)55-49(35)37)23-29-22-40-30(21-39(29)45(33)47(27)51-53)24-42(34-20-18-28-26-54(2)52-48(28)46(34)40)38-14-8-12-36-32-10-4-6-16-44(32)56-50(36)38/h3-26H,1-2H3
InChIKeyFWNVDPDFMWKDEX-UHFFFAOYSA-N
MW718.82 g/mol
LogP13.21
Rot. Bonds2

About 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene

13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene (PubChem CID 89416925) has the molecular formula C50H30N4O2 and a molecular weight of 718.82 g/mol. Its IUPAC name is 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene.

Molecular Properties

Compound Name13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
PubChem CID89416925
Molecular FormulaC50H30N4O2
Molecular Weight718.82 g/mol
Exact Mass718.24
IUPAC Name13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
SMILESCn1cc2ccc3c(-c4cccc5c4oc4ccccc45)cc4cc5c(cc(-c6cccc7c6oc6ccccc67)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C50H30N4O2/c1-53-25-27-17-19-33-41(37-13-7-11-35-31-9-3-5-15-43(31)55-49(35)37)23-29-22-40-30(21-39(29)45(33)47(27)51-53)24-42(34-20-18-28-26-54(2)52-48(28)46(34)40)38-14-8-12-36-32-10-4-6-16-44(32)56-50(36)38/h3-26H,1-2H3
InChIKeyFWNVDPDFMWKDEX-UHFFFAOYSA-N
XLogP13.21
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The IUPAC name of 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene (CID 89416925) is 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene.
What is the SMILES notation for 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The canonical SMILES for 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene is Cn1cc2ccc3c(-c4cccc5c4oc4ccccc45)cc4cc5c(cc(-c6cccc7c6oc6ccccc67)c6ccc7cn(C)nc7c65)cc4c3c2n1.
What is the InChIKey of 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The InChIKey is FWNVDPDFMWKDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O2/c1-53-25-27-17-19-33-41(37-13-7-11-35-31-9-3-5-15-43(31)55-49(35)37)23-29-22-40-30(21-39(29)45(33)47(27)51-53)24-42(34-20-18-28-26-54(2)52-48(28)46(34)40)38-14-8-12-36-32-10-4-6-16-44(32)56-50(36)38/h3-26H,1-2H3.
What are the key properties of 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene has a molecular weight of 718.82 g/mol, XLogP of 13.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-di(dibenzofuran-4-yl)-7,21-dimethyl-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene is sourced from PubChem (CID 89416925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).