12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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

About 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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-phenyl-6-(4-phenylphenyl)pyrimidin-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 134359261) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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 Name	12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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	134359261
Molecular Formula	C52H31N3O
Molecular Weight	713.84 g/mol
Exact Mass	713.25
IUPAC Name	12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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
SMILES	c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7oc6c54)n3)cc2)cc1
InChI	InChI=1S/C52H31N3O/c1-3-15-32(16-4-1)33-27-29-35(30-28-33)43-31-42(34-17-5-2-6-18-34)53-52(54-43)55-44-25-13-11-23-40(44)48-46-38-21-9-7-19-36(38)37-20-8-10-22-39(37)47(46)49-41-24-12-14-26-45(41)56-51(49)50(48)55/h1-31H
InChIKey	XFOOOXPBWRCPOM-UHFFFAOYSA-N
XLogP	13.93
TPSA	43.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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-phenyl-6-(4-phenylphenyl)pyrimidin-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 134359261) is 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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-phenyl-6-(4-phenylphenyl)pyrimidin-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-phenyl-6-(4-phenylphenyl)pyrimidin-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(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7c7ccccc7c6c6c7ccccc7oc6c54)n3)cc2)cc1.

What is the InChIKey of 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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 XFOOOXPBWRCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-3-15-32(16-4-1)33-27-29-35(30-28-33)43-31-42(34-17-5-2-6-18-34)53-52(54-43)55-44-25-13-11-23-40(44)48-46-38-21-9-7-19-36(38)37-20-8-10-22-39(37)47(46)49-41-24-12-14-26-45(41)56-51(49)50(48)55/h1-31H.

What are the key properties of 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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-phenyl-6-(4-phenylphenyl)pyrimidin-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 713.84 g/mol, XLogP of 13.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-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 134359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).