8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene

C56H33N3O — CID 142324646

IUPAC8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene
SMILESC1=CCC2C(=C1)c1cccc3c4c5cc6c(cc5ccc4n2c13)oc1ccc(-c2ccccc2-c2nc(-c3ccccc3)c3c4ccccc4c4ccccc4c3n2)cc16
InChIInChI=1S/C56H33N3O/c1-2-13-32(14-3-1)53-52-39-19-7-5-16-36(39)37-17-6-8-20-40(37)54(52)58-56(57-53)42-21-9-4-15-35(42)33-26-28-49-45(29-33)46-31-44-34(30-50(46)60-49)25-27-48-51(44)43-23-12-22-41-38-18-10-11-24-47(38)59(48)55(41)43/h1-23,25-31,47H,24H2
InChIKeyKLQPWGGCNIMSNM-UHFFFAOYSA-N
MW763.90 g/mol
LogP15.00
Rot. Bonds3

About 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene

8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene (PubChem CID 142324646) has the molecular formula C56H33N3O and a molecular weight of 763.90 g/mol. Its IUPAC name is 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene.

Molecular Properties

Compound Name8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene
PubChem CID142324646
Molecular FormulaC56H33N3O
Molecular Weight763.90 g/mol
Exact Mass763.26
IUPAC Name8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene
SMILESC1=CCC2C(=C1)c1cccc3c4c5cc6c(cc5ccc4n2c13)oc1ccc(-c2ccccc2-c2nc(-c3ccccc3)c3c4ccccc4c4ccccc4c3n2)cc16
InChIInChI=1S/C56H33N3O/c1-2-13-32(14-3-1)53-52-39-19-7-5-16-36(39)37-17-6-8-20-40(37)54(52)58-56(57-53)42-21-9-4-15-35(42)33-26-28-49-45(29-33)46-31-44-34(30-50(46)60-49)25-27-48-51(44)43-23-12-22-41-38-18-10-11-24-47(38)59(48)55(41)43/h1-23,25-31,47H,24H2
InChIKeyKLQPWGGCNIMSNM-UHFFFAOYSA-N
XLogP15.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene with MolForge

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Related Compounds

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2-(6-dibenzofuran-2-yldibenzofuran-1-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazine
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2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine
CID 169053287
2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4a,9b-dihydrodibenzofuran-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzofuro[3,2-d]pyrimidine;2-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 161272973
2-dibenzofuran-2-yl-4-(7-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741837
8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170947083
8-dibenzofuran-2-yl-7-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]benzo[c]carbazole;propane
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4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene?
The IUPAC name of 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene (CID 142324646) is 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene.
What is the SMILES notation for 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene?
The canonical SMILES for 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene is C1=CCC2C(=C1)c1cccc3c4c5cc6c(cc5ccc4n2c13)oc1ccc(-c2ccccc2-c2nc(-c3ccccc3)c3c4ccccc4c4ccccc4c3n2)cc16.
What is the InChIKey of 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene?
The InChIKey is KLQPWGGCNIMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3O/c1-2-13-32(14-3-1)53-52-39-19-7-5-16-36(39)37-17-6-8-20-40(37)54(52)58-56(57-53)42-21-9-4-15-35(42)33-26-28-49-45(29-33)46-31-44-34(30-50(46)60-49)25-27-48-51(44)43-23-12-22-41-38-18-10-11-24-47(38)59(48)55(41)43/h1-23,25-31,47H,24H2.
What are the key properties of 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene?
8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene has a molecular weight of 763.90 g/mol, XLogP of 15.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene is sourced from PubChem (CID 142324646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).