3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole

C39H28N2 — CID 170539985

IUPAC3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole
SMILESCC1NN(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c2ccccc21
InChIInChI=1S/C39H28N2/c1-25-29-10-5-9-17-38(29)41(40-25)28-21-18-26(19-22-28)27-20-23-33-32-13-4-8-16-36(32)39(37(33)24-27)34-14-6-2-11-30(34)31-12-3-7-15-35(31)39/h2-25,40H,1H3
InChIKeyVMQJEPGOMDUNAP-UHFFFAOYSA-N
MW524.67 g/mol
LogP9.41
Rot. Bonds2

About 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole

3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole (PubChem CID 170539985) has the molecular formula C39H28N2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole.

Molecular Properties

Compound Name3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole
PubChem CID170539985
Molecular FormulaC39H28N2
Molecular Weight524.67 g/mol
Exact Mass524.23
IUPAC Name3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole
SMILESCC1NN(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c2ccccc21
InChIInChI=1S/C39H28N2/c1-25-29-10-5-9-17-38(29)41(40-25)28-21-18-26(19-22-28)27-20-23-33-32-13-4-8-16-36(32)39(37(33)24-27)34-14-6-2-11-30(34)31-12-3-7-15-35(31)39/h2-25,40H,1H3
InChIKeyVMQJEPGOMDUNAP-UHFFFAOYSA-N
XLogP9.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
9,9-dimethyl-10-(7-phenyl-9,9'-spirobi[fluorene]-4-yl)acridine
CID 129258942
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
2-(4-chlorophenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130264027
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
5-phenyl-10-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)phenazine
CID 129308793
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole?
The IUPAC name of 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole (CID 170539985) is 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole.
What is the SMILES notation for 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole?
The canonical SMILES for 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole is CC1NN(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c2ccccc21.
What is the InChIKey of 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole?
The InChIKey is VMQJEPGOMDUNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2/c1-25-29-10-5-9-17-38(29)41(40-25)28-21-18-26(19-22-28)27-20-23-33-32-13-4-8-16-36(32)39(37(33)24-27)34-14-6-2-11-30(34)31-12-3-7-15-35(31)39/h2-25,40H,1H3.
What are the key properties of 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole?
3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole has a molecular weight of 524.67 g/mol, XLogP of 9.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydroindazole is sourced from PubChem (CID 170539985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).