9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole

C61H37N3O — CID 139306445

IUPAC9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C61H37N3O/c1-2-16-41(17-3-1)60-62-54(40-26-31-43(32-27-40)64-56-24-12-9-21-48(56)49-22-10-13-25-57(49)64)37-55(63-60)42-28-33-47-46-20-8-11-23-50(46)61(53(47)36-42)51-34-29-38-14-4-6-18-44(38)58(51)65-59-45-19-7-5-15-39(45)30-35-52(59)61/h1-37H
InChIKeyBQJISFYWOHDILC-UHFFFAOYSA-N
MW827.99 g/mol
LogP15.35
Rot. Bonds4

About 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole

9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 139306445) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole
PubChem CID139306445
Molecular FormulaC61H37N3O
Molecular Weight827.99 g/mol
Exact Mass827.29
IUPAC Name9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)n2)cc1
InChIInChI=1S/C61H37N3O/c1-2-16-41(17-3-1)60-62-54(40-26-31-43(32-27-40)64-56-24-12-9-21-48(56)49-22-10-13-25-57(49)64)37-55(63-60)42-28-33-47-46-20-8-11-23-50(46)61(53(47)36-42)51-34-29-38-14-4-6-18-44(38)58(51)65-59-45-19-7-5-15-39(45)30-35-52(59)61/h1-37H
InChIKeyBQJISFYWOHDILC-UHFFFAOYSA-N
XLogP15.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.99
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole with MolForge

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Related Compounds

4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
CID 139306382
4,6-diphenyl-2-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306402
9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139306362
9-[4-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167257276
4-(4-naphthalen-1-ylphenyl)-2-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054872
9-[4-[3-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 137388498
9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole
CID 139307474
9-phenyl-N-(4-phenylphenyl)-N-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylcarbazol-3-amine
CID 135229858
9-[4-[2-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-(4-quinolin-6-ylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;6-[4-[2-[4-[4-[4-(4-quinolin-6-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]quinoline
CID 161349156
17-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90307252
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170034318
4-phenyl-6-(3-phenylphenyl)-2-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054785

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole?
The IUPAC name of 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole (CID 139306445) is 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole.
What is the SMILES notation for 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole?
The canonical SMILES for 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccc5ccccc5c4Oc4c3ccc3ccccc43)n2)cc1.
What is the InChIKey of 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole?
The InChIKey is BQJISFYWOHDILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c1-2-16-41(17-3-1)60-62-54(40-26-31-43(32-27-40)64-56-24-12-9-21-48(56)49-22-10-13-25-57(49)64)37-55(63-60)42-28-33-47-46-20-8-11-23-50(46)61(53(47)36-42)51-34-29-38-14-4-6-18-44(38)58(51)65-59-45-19-7-5-15-39(45)30-35-52(59)61/h1-37H.
What are the key properties of 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole?
9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 827.99 g/mol, XLogP of 15.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 139306445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).