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

C63H39N5O — CID 165150936

IUPAC2-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
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)ccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C63H39N5O/c1-4-17-38(18-5-1)43-23-10-13-27-50(43)62-66-61(67-63(68-62)51-29-16-28-49-44-24-14-15-30-56(44)69-59(49)51)42-32-34-48-53(36-42)58-46-26-12-11-25-45(46)57(48)52-35-41(31-33-47(52)58)55-37-54(39-19-6-2-7-20-39)64-60(65-55)40-21-8-3-9-22-40/h1-37,57-58H
InChIKeyNGFAWCNBWKYQBR-UHFFFAOYSA-N
MW882.04 g/mol
LogP15.22
Rot. Bonds7

About 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

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 (PubChem CID 165150936) has the molecular formula C63H39N5O and a molecular weight of 882.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165150936
Molecular FormulaC63H39N5O
Molecular Weight882.04 g/mol
Exact Mass881.32
IUPAC Name2-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
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)ccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C63H39N5O/c1-4-17-38(18-5-1)43-23-10-13-27-50(43)62-66-61(67-63(68-62)51-29-16-28-49-44-24-14-15-30-56(44)69-59(49)51)42-32-34-48-53(36-42)58-46-26-12-11-25-45(46)57(48)52-35-41(31-33-47(52)58)55-37-54(39-19-6-2-7-20-39)64-60(65-55)40-21-8-3-9-22-40/h1-37,57-58H
InChIKeyNGFAWCNBWKYQBR-UHFFFAOYSA-N
XLogP15.22
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.04
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(2-dibenzofuran-4-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 165150649
2-(4-dibenzofuran-4-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 165151324
2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-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)phenyl]-1,3,5-triazine
CID 165151184
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834
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
2-[11-[6-(4-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]-4,6-diphenyl-1,3,5-triazine
CID 165151512
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
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
2-dibenzofuran-4-yl-4-(4-phenylphenyl)-6-[11-(4-pyridin-3-ylphenyl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-1,3,5-triazine
CID 165150397
6-[4-[2-[11-[4-[4-([1]benzofuro[3,2-c]pyridin-6-yl)phenyl]-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-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
CID 165151601
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 154613978
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)ccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is NGFAWCNBWKYQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5O/c1-4-17-38(18-5-1)43-23-10-13-27-50(43)62-66-61(67-63(68-62)51-29-16-28-49-44-24-14-15-30-56(44)69-59(49)51)42-32-34-48-53(36-42)58-46-26-12-11-25-45(46)57(48)52-35-41(31-33-47(52)58)55-37-54(39-19-6-2-7-20-39)64-60(65-55)40-21-8-3-9-22-40/h1-37,57-58H.
What are the key properties of 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?
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 has a molecular weight of 882.04 g/mol, XLogP of 15.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165150936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).