4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

C76H46N4O2 — CID 165150437

IUPAC4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4O2/c1-3-15-47(16-4-1)63-43-65(49-33-29-45(30-34-49)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)79-75(77-63)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)76-78-64(48-17-5-2-6-18-48)44-66(80-76)50-35-31-46(32-36-50)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H
InChIKeyKSNYJFUXGHNLOD-UHFFFAOYSA-N
MW1047.23 g/mol
LogP19.39
Rot. Bonds8

About 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (PubChem CID 165150437) has the molecular formula C76H46N4O2 and a molecular weight of 1047.23 g/mol. Its IUPAC name is 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
PubChem CID165150437
Molecular FormulaC76H46N4O2
Molecular Weight1047.23 g/mol
Exact Mass1046.36
IUPAC Name4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4O2/c1-3-15-47(16-4-1)63-43-65(49-33-29-45(30-34-49)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)79-75(77-63)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)76-78-64(48-17-5-2-6-18-48)44-66(80-76)50-35-31-46(32-36-50)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H
InChIKeyKSNYJFUXGHNLOD-UHFFFAOYSA-N
XLogP19.39
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 519.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine with MolForge

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Related Compounds

2-(3-dibenzofuran-1-ylphenyl)-4-[11-[4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165150917
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121460855
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 139304376
4-(4-dibenzofuran-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 139304375
2-(2-dibenzofuran-1-ylphenyl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine;2-(3-dibenzofuran-1-ylphenyl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 167556194
4-(4-dibenzofuran-2-ylphenyl)-2-[11-[4-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165150739
4-(3-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 139304966
2-dibenzofuran-4-yl-4-[11-(2,6-diphenylpyrimidin-4-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165150936
4-(4-dibenzothiophen-1-ylphenyl)-2-[11-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165151179
4-(4-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 121460844
4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 121460845
4-(2-dibenzofuran-2-ylphenyl)-6-[11-[6-(2-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165150895

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (CID 165150437) is 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)n5)ccc43)n2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The InChIKey is KSNYJFUXGHNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N4O2/c1-3-15-47(16-4-1)63-43-65(49-33-29-45(30-34-49)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)79-75(77-63)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)76-78-64(48-17-5-2-6-18-48)44-66(80-76)50-35-31-46(32-36-50)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H.
What are the key properties of 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine has a molecular weight of 1047.23 g/mol, XLogP of 19.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-1-ylphenyl)-2-[11-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is sourced from PubChem (CID 165150437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).