23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene

C62H37N3O — CID 177279638

IUPAC23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)ccc(-n5c6cccc7c8cc9ccccc9cc8c8cccc5c8c76)c4c3c2)cc1
InChIInChI=1S/C62H37N3O/c1-5-17-38(18-6-1)44-35-48(39-19-7-2-8-20-39)60-51(36-44)59-56(32-31-47(61(59)66-60)53-37-52(40-21-9-3-10-22-40)63-62(64-53)41-23-11-4-12-24-41)65-54-29-15-27-45-49-33-42-25-13-14-26-43(42)34-50(49)46-28-16-30-55(65)58(46)57(45)54/h1-37H
InChIKeyXWFSIDGIEPFOLE-UHFFFAOYSA-N
MW840.00 g/mol
LogP16.71
Rot. Bonds6

About 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene

23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene (PubChem CID 177279638) has the molecular formula C62H37N3O and a molecular weight of 840.00 g/mol. Its IUPAC name is 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
PubChem CID177279638
Molecular FormulaC62H37N3O
Molecular Weight840.00 g/mol
Exact Mass839.29
IUPAC Name23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)ccc(-n5c6cccc7c8cc9ccccc9cc8c8cccc5c8c76)c4c3c2)cc1
InChIInChI=1S/C62H37N3O/c1-5-17-38(18-6-1)44-35-48(39-19-7-2-8-20-39)60-51(36-44)59-56(32-31-47(61(59)66-60)53-37-52(40-21-9-3-10-22-40)63-62(64-53)41-23-11-4-12-24-41)65-54-29-15-27-45-49-33-42-25-13-14-26-43(42)34-50(49)46-28-16-30-55(65)58(46)57(45)54/h1-37H
InChIKeyXWFSIDGIEPFOLE-UHFFFAOYSA-N
XLogP16.71
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 516.71
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 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene with MolForge

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Related Compounds

9-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenylcarbazole
CID 170106292
12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 156553999
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424095
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155042959
11-(2,6-diphenylpyrimidin-4-yl)-3,5-diphenyl-[1]benzofuro[3,2-c]carbazole
CID 146543296
5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603774
5-[4-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699258
12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
CID 156553604
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146541205
9-[4-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-3-phenylphenyl]naphthalen-1-yl]carbazole
CID 154603931
11-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-yl-[1]benzofuro[3,2-c]carbazole;11-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-2-yl-[1]benzofuro[3,2-c]carbazole;11-(2,6-diphenylpyrimidin-4-yl)-5-naphthalen-2-yl-[1]benzofuro[3,2-c]carbazole;11-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-yl-[1]benzofuro[3,2-c]carbazole
CID 158019971
22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597908

Frequently Asked Questions

What is the IUPAC name of 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene?
The IUPAC name of 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene (CID 177279638) is 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene.
What is the SMILES notation for 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene?
The canonical SMILES for 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene is c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)ccc(-n5c6cccc7c8cc9ccccc9cc8c8cccc5c8c76)c4c3c2)cc1.
What is the InChIKey of 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene?
The InChIKey is XWFSIDGIEPFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3O/c1-5-17-38(18-6-1)44-35-48(39-19-7-2-8-20-39)60-51(36-44)59-56(32-31-47(61(59)66-60)53-37-52(40-21-9-3-10-22-40)63-62(64-53)41-23-11-4-12-24-41)65-54-29-15-27-45-49-33-42-25-13-14-26-43(42)34-50(49)46-28-16-30-55(65)58(46)57(45)54/h1-37H.
What are the key properties of 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene?
23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene has a molecular weight of 840.00 g/mol, XLogP of 16.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 177279638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).