4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline

C52H28N2O2 — CID 89416971

IUPAC4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline
SMILESc1ccc2c(-c3cc4cc5c(cc(-c6cncc7ccccc67)c6c5ccc5c7ccccc7oc56)cc4c4ccc5c6ccccc6oc5c34)cncc2c1
InChIInChI=1S/C52H28N2O2/c1-3-11-33-29(9-1)25-53-27-45(33)43-23-31-21-42-32(22-41(31)37-17-19-39-35-13-5-7-15-47(35)55-51(39)49(37)43)24-44(46-28-54-26-30-10-2-4-12-34(30)46)50-38(42)18-20-40-36-14-6-8-16-48(36)56-52(40)50/h1-28H
InChIKeyMNTQDFPSMQFLBP-UHFFFAOYSA-N
MW712.81 g/mol
LogP14.53
Rot. Bonds2

About 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline

4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline (PubChem CID 89416971) has the molecular formula C52H28N2O2 and a molecular weight of 712.81 g/mol. Its IUPAC name is 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline.

Molecular Properties

Compound Name4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline
PubChem CID89416971
Molecular FormulaC52H28N2O2
Molecular Weight712.81 g/mol
Exact Mass712.22
IUPAC Name4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline
SMILESc1ccc2c(-c3cc4cc5c(cc(-c6cncc7ccccc67)c6c5ccc5c7ccccc7oc56)cc4c4ccc5c6ccccc6oc5c34)cncc2c1
InChIInChI=1S/C52H28N2O2/c1-3-11-33-29(9-1)25-53-27-45(33)43-23-31-21-42-32(22-41(31)37-17-19-39-35-13-5-7-15-47(35)55-51(39)49(37)43)24-44(46-28-54-26-30-10-2-4-12-34(30)46)50-38(42)18-20-40-36-14-6-8-16-48(36)56-52(40)50/h1-28H
InChIKeyMNTQDFPSMQFLBP-UHFFFAOYSA-N
XLogP14.53
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline?
The IUPAC name of 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline (CID 89416971) is 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline.
What is the SMILES notation for 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline?
The canonical SMILES for 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline is c1ccc2c(-c3cc4cc5c(cc(-c6cncc7ccccc67)c6c5ccc5c7ccccc7oc56)cc4c4ccc5c6ccccc6oc5c34)cncc2c1.
What is the InChIKey of 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline?
The InChIKey is MNTQDFPSMQFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N2O2/c1-3-11-33-29(9-1)25-53-27-45(33)43-23-31-21-42-32(22-41(31)37-17-19-39-35-13-5-7-15-47(35)55-51(39)49(37)43)24-44(46-28-54-26-30-10-2-4-12-34(30)46)50-38(42)18-20-40-36-14-6-8-16-48(36)56-52(40)50/h1-28H.
What are the key properties of 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline?
4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline has a molecular weight of 712.81 g/mol, XLogP of 14.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(35-isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline is sourced from PubChem (CID 89416971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).