4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine

C56H32N2O — CID 167410737

IUPAC4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C56H32N2O/c1-2-10-33(11-3-1)34-22-27-38(28-23-34)56-57-48(32-49(58-56)46-20-9-19-45-41-15-4-5-21-50(41)59-55(45)46)40-30-39-29-26-37-13-7-17-43-42-16-6-12-35-24-25-36-14-8-18-44(53(36)51(35)42)47(31-40)54(39)52(37)43/h1-32H/b43-42-,47-44-
InChIKeyCSBYRXVXJAEYME-UVBXTWTKSA-N
MW748.89 g/mol
LogP15.40
Rot. Bonds4

About 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine

4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine (PubChem CID 167410737) has the molecular formula C56H32N2O and a molecular weight of 748.89 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
PubChem CID167410737
Molecular FormulaC56H32N2O
Molecular Weight748.89 g/mol
Exact Mass748.25
IUPAC Name4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C56H32N2O/c1-2-10-33(11-3-1)34-22-27-38(28-23-34)56-57-48(32-49(58-56)46-20-9-19-45-41-15-4-5-21-50(41)59-55(45)46)40-30-39-29-26-37-13-7-17-43-42-16-6-12-35-24-25-36-14-8-18-44(53(36)51(35)42)47(31-40)54(39)52(37)43/h1-32H/b43-42-,47-44-
InChIKeyCSBYRXVXJAEYME-UVBXTWTKSA-N
XLogP15.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine with MolForge

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Related Compounds

4-dibenzofuran-4-yl-6-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylpyrimidine
CID 167410989
4-(4-dibenzofuran-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167412953
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171584288
4-dibenzofuran-3-yl-6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidine
CID 167411544
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 161381922
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583085
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
4-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 167413057
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-dibenzofuran-4-yl-2-phenyl-6-(3-phenyl-5-pyridin-4-ylphenyl)pyrimidine
CID 154950185
4-[4-(1-benzofuran-2-yl)phenyl]-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167411755

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine (CID 167410737) is 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine?
The InChIKey is CSBYRXVXJAEYME-UVBXTWTKSA-N. The full InChI is InChI=1S/C56H32N2O/c1-2-10-33(11-3-1)34-22-27-38(28-23-34)56-57-48(32-49(58-56)46-20-9-19-45-41-15-4-5-21-50(41)59-55(45)46)40-30-39-29-26-37-13-7-17-43-42-16-6-12-35-24-25-36-14-8-18-44(53(36)51(35)42)47(31-40)54(39)52(37)43/h1-32H/b43-42-,47-44-.
What are the key properties of 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine?
4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 748.89 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167410737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).