5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]

C59H37N3O — CID 129133141

IUPAC5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4cc32)cc1
InChIInChI=1S/C59H37N3O/c1-4-17-38(18-5-1)41-31-32-57-51(34-41)59(49-28-13-15-30-56(49)63-57)48-27-12-10-25-44(48)46-35-47-45-26-11-14-29-54(45)62(55(47)36-50(46)59)43-24-16-23-42(33-43)58-60-52(39-19-6-2-7-20-39)37-53(61-58)40-21-8-3-9-22-40/h1-37H
InChIKeyQPEDCCKCMMQDTL-UHFFFAOYSA-N
MW803.97 g/mol
LogP14.71
Rot. Bonds5

About 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] (PubChem CID 129133141) has the molecular formula C59H37N3O and a molecular weight of 803.97 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene].

Molecular Properties

Compound Name5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
PubChem CID129133141
Molecular FormulaC59H37N3O
Molecular Weight803.97 g/mol
Exact Mass803.29
IUPAC Name5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4cc32)cc1
InChIInChI=1S/C59H37N3O/c1-4-17-38(18-5-1)41-31-32-57-51(34-41)59(49-28-13-15-30-56(49)63-57)48-27-12-10-25-44(48)46-35-47-45-26-11-14-29-54(45)62(55(47)36-50(46)59)43-24-16-23-42(33-43)58-60-52(39-19-6-2-7-20-39)37-53(61-58)40-21-8-3-9-22-40/h1-37H
InChIKeyQPEDCCKCMMQDTL-UHFFFAOYSA-N
XLogP14.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] (CID 129133141) is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene].
What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] is c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c5ccccc5n(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4cc32)cc1.
What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The InChIKey is QPEDCCKCMMQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O/c1-4-17-38(18-5-1)41-31-32-57-51(34-41)59(49-28-13-15-30-56(49)63-57)48-27-12-10-25-44(48)46-35-47-45-26-11-14-29-54(45)62(55(47)36-50(46)59)43-24-16-23-42(33-43)58-60-52(39-19-6-2-7-20-39)37-53(61-58)40-21-8-3-9-22-40/h1-37H.
What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] has a molecular weight of 803.97 g/mol, XLogP of 14.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] is sourced from PubChem (CID 129133141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).