9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole

C56H39N3O — CID 166995555

IUPAC9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc32)c2ccccc21
InChIInChI=1S/C56H39N3O/c1-55(2)42-20-8-10-22-44(42)56(45-23-11-9-21-43(45)55)46-24-12-15-27-52(46)60-53-33-30-38(34-47(53)56)49-35-48(36-16-4-3-5-17-36)57-54(58-49)37-28-31-39(32-29-37)59-50-25-13-6-18-40(50)41-19-7-14-26-51(41)59/h3-35H,1-2H3
InChIKeyRTOJXJYNJVULAI-UHFFFAOYSA-N
MW769.95 g/mol
LogP13.70
Rot. Bonds4

About 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole

9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole (PubChem CID 166995555) has the molecular formula C56H39N3O and a molecular weight of 769.95 g/mol. Its IUPAC name is 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole
PubChem CID166995555
Molecular FormulaC56H39N3O
Molecular Weight769.95 g/mol
Exact Mass769.31
IUPAC Name9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc32)c2ccccc21
InChIInChI=1S/C56H39N3O/c1-55(2)42-20-8-10-22-44(42)56(45-23-11-9-21-43(45)55)46-24-12-15-27-52(46)60-53-33-30-38(34-47(53)56)49-35-48(36-16-4-3-5-17-36)57-54(58-49)37-28-31-39(32-29-37)59-50-25-13-6-18-40(50)41-19-7-14-26-51(41)59/h3-35H,1-2H3
InChIKeyRTOJXJYNJVULAI-UHFFFAOYSA-N
XLogP13.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 137388498
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 130288850
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 156559689
3-[1-[2-(4-carbazol-9-ylphenyl)quinazolin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]-9-[4-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]carbazole
CID 166650958
9-[4-[4-[7-[3-[7-[2,6-bis(4-carbazol-9-ylphenyl)pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-6-(4-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]carbazole;9-[4-[4-[4-[4-[3-[4-[4-[2,6-bis(4-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 159401121
2'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139964
(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 146519499
2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139961
7-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 166737834
2-[18-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]-9-[4-[4-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
CID 138573369
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole (CID 166995555) is 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole is CC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4cc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc32)c2ccccc21.
What is the InChIKey of 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole?
The InChIKey is RTOJXJYNJVULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O/c1-55(2)42-20-8-10-22-44(42)56(45-23-11-9-21-43(45)55)46-24-12-15-27-52(46)60-53-33-30-38(34-47(53)56)49-35-48(36-16-4-3-5-17-36)57-54(58-49)37-28-31-39(32-29-37)59-50-25-13-6-18-40(50)41-19-7-14-26-51(41)59/h3-35H,1-2H3.
What are the key properties of 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole?
9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole has a molecular weight of 769.95 g/mol, XLogP of 13.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 166995555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).