12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C45H26N2O — CID 134359283

IUPAC12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5c6ccccc6oc5c43)nc3ccccc23)cc1
InChIInChI=1S/C45H26N2O/c1-2-14-27(15-3-1)35-26-39(46-36-23-11-8-18-30(35)36)47-37-24-12-9-21-33(37)42-40-31-19-6-4-16-28(31)29-17-5-7-20-32(29)41(40)43-34-22-10-13-25-38(34)48-45(43)44(42)47/h1-26H
InChIKeyAPHKRVOAXPFBPT-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.36
Rot. Bonds2

About 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359283) has the molecular formula C45H26N2O and a molecular weight of 610.72 g/mol. Its IUPAC name is 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
PubChem CID134359283
Molecular FormulaC45H26N2O
Molecular Weight610.72 g/mol
Exact Mass610.20
IUPAC Name12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5c6ccccc6oc5c43)nc3ccccc23)cc1
InChIInChI=1S/C45H26N2O/c1-2-14-27(15-3-1)35-26-39(46-36-23-11-8-18-30(35)36)47-37-24-12-9-21-33(37)42-40-31-19-6-4-16-28(31)29-17-5-7-20-32(29)41(40)43-34-22-10-13-25-38(34)48-45(43)44(42)47/h1-26H
InChIKeyAPHKRVOAXPFBPT-UHFFFAOYSA-N
XLogP12.36
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359283) is 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5c6ccccc6oc5c43)nc3ccccc23)cc1.
What is the InChIKey of 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The InChIKey is APHKRVOAXPFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O/c1-2-14-27(15-3-1)35-26-39(46-36-23-11-8-18-30(35)36)47-37-24-12-9-21-33(37)42-40-31-19-6-4-16-28(31)29-17-5-7-20-32(29)41(40)43-34-22-10-13-25-38(34)48-45(43)44(42)47/h1-26H.
What are the key properties of 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 610.72 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylquinolin-2-yl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).