3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole

C65H44N4O — CID 144956001

IUPAC3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole
SMILESC=C1/C=C\C(c2ccc3c(c2)c2cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)c7C)c6c5c4)ccc2n3-c2ccccc2)=C/N(c2ccccc2)c2ccccc21
InChIInChI=1S/C65H44N4O/c1-42-30-31-49(41-68(50-22-11-5-12-23-50)57-28-16-15-26-52(42)57)48-33-36-59-55(39-48)54-38-46(32-35-58(54)69(59)51-24-13-6-14-25-51)47-34-37-60-56(40-47)62-53(27-17-29-61(62)70-60)64-43(2)63(44-18-7-3-8-19-44)66-65(67-64)45-20-9-4-10-21-45/h3-41H,1H2,2H3/b31-30-,49-41+
InChIKeyLLBLSWFEHBQHTJ-HLCZJFFHSA-N
MW897.09 g/mol
LogP17.21
Rot. Bonds7

About 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole

3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole (PubChem CID 144956001) has the molecular formula C65H44N4O and a molecular weight of 897.09 g/mol. Its IUPAC name is 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole
PubChem CID144956001
Molecular FormulaC65H44N4O
Molecular Weight897.09 g/mol
Exact Mass896.35
IUPAC Name3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole
SMILESC=C1/C=C\C(c2ccc3c(c2)c2cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)c7C)c6c5c4)ccc2n3-c2ccccc2)=C/N(c2ccccc2)c2ccccc21
InChIInChI=1S/C65H44N4O/c1-42-30-31-49(41-68(50-22-11-5-12-23-50)57-28-16-15-26-52(42)57)48-33-36-59-55(39-48)54-38-46(32-35-58(54)69(59)51-24-13-6-14-25-51)47-34-37-60-56(40-47)62-53(27-17-29-61(62)70-60)64-43(2)63(44-18-7-3-8-19-44)66-65(67-64)45-20-9-4-10-21-45/h3-41H,1H2,2H3/b31-30-,49-41+
InChIKeyLLBLSWFEHBQHTJ-HLCZJFFHSA-N
XLogP17.21
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-dibenzofuran-1-yl-6-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 129292083
9-phenyl-3-[9-(2-phenylquinazolin-4-yl)dibenzofuran-2-yl]carbazole
CID 134594831
3-[9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 138475154
2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 170529246
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-6-naphthalen-1-yl-9-phenylcarbazole
CID 154602051
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-triphenylen-1-ylcarbazole
CID 154602338
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 118507827
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-2-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]indolo[3,2-b]carbazole
CID 138475173
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
3-[2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 154602257
3-[4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 154602264
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)carbazole
CID 154602166

Frequently Asked Questions

What is the IUPAC name of 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole (CID 144956001) is 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole is C=C1/C=C\C(c2ccc3c(c2)c2cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)c7C)c6c5c4)ccc2n3-c2ccccc2)=C/N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole?
The InChIKey is LLBLSWFEHBQHTJ-HLCZJFFHSA-N. The full InChI is InChI=1S/C65H44N4O/c1-42-30-31-49(41-68(50-22-11-5-12-23-50)57-28-16-15-26-52(42)57)48-33-36-59-55(39-48)54-38-46(32-35-58(54)69(59)51-24-13-6-14-25-51)47-34-37-60-56(40-47)62-53(27-17-29-61(62)70-60)64-43(2)63(44-18-7-3-8-19-44)66-65(67-64)45-20-9-4-10-21-45/h3-41H,1H2,2H3/b31-30-,49-41+.
What are the key properties of 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole?
3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole has a molecular weight of 897.09 g/mol, XLogP of 17.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 144956001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).