4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one

C59H43NO — CID 144908974

IUPAC4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one
SMILESCc1ccccc1-c1cccc(-c2ccc(-c3cc4c5c(c3)c3ccccc3c(=O)n5C3C=C5C(=CC43)C3(C4=C(c6ccccc63)C(C)CC=C4)c3ccccc35)cc2)c1C
InChIInChI=1S/C59H43NO/c1-34-14-4-5-16-40(34)42-22-13-21-41(36(42)3)38-28-26-37(27-29-38)39-30-49-43-17-6-7-19-45(43)58(61)60-55-33-47-44-18-8-10-23-51(44)59(54(47)32-48(55)50(31-39)57(49)60)52-24-11-9-20-46(52)56-35(2)15-12-25-53(56)59/h4-14,16-33,35,48,55H,15H2,1-3H3
InChIKeyBWIGRSRKOWBZPJ-UHFFFAOYSA-N
MW782.00 g/mol
LogP14.10
Rot. Bonds3

About 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one

4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one (PubChem CID 144908974) has the molecular formula C59H43NO and a molecular weight of 782.00 g/mol. Its IUPAC name is 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one.

Molecular Properties

Compound Name4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one
PubChem CID144908974
Molecular FormulaC59H43NO
Molecular Weight782.00 g/mol
Exact Mass781.33
IUPAC Name4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one
SMILESCc1ccccc1-c1cccc(-c2ccc(-c3cc4c5c(c3)c3ccccc3c(=O)n5C3C=C5C(=CC43)C3(C4=C(c6ccccc63)C(C)CC=C4)c3ccccc35)cc2)c1C
InChIInChI=1S/C59H43NO/c1-34-14-4-5-16-40(34)42-22-13-21-41(36(42)3)38-28-26-37(27-29-38)39-30-49-43-17-6-7-19-45(43)58(61)60-55-33-47-44-18-8-10-23-51(44)59(54(47)32-48(55)50(31-39)57(49)60)52-24-11-9-20-46(52)56-35(2)15-12-25-53(56)59/h4-14,16-33,35,48,55H,15H2,1-3H3
InChIKeyBWIGRSRKOWBZPJ-UHFFFAOYSA-N
XLogP14.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one with MolForge

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Related Compounds

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4,9'-dimethylspiro[3,4-dihydrofluorene-9,10'-9H-anthracene]
CID 91333541
8-(3,5-dichlorophenyl)-4-methylspiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 156896781
4,9,9-trimethyl-3,4-dihydrofluorene;dihydroiodide
CID 142541086
6-methyl-23-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,8,10,12,15,17,19,21(25),22-undecaene
CID 121355780
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-(5,9,9-trimethyl-5,6-dihydrofluoren-2-yl)-1,3,5-triazine
CID 138484674
N-methyl-N-[2-(4-methylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-9-phenylcarbazol-2-amine
CID 131969708
1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 142215714
12,17-diphenylspiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2,4,6,8,11,13,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
CID 118343835
N-[4-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135159348
10-(4-methylspiro[3,4-dihydrofluorene-9,9'-fluorene]-3'-yl)phenoxazine
CID 123828238
11-(3,6-diphenylcarbazol-9-yl)-20-hydroxy-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
CID 123297046

Frequently Asked Questions

What is the IUPAC name of 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one?
The IUPAC name of 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one (CID 144908974) is 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one.
What is the SMILES notation for 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one?
The canonical SMILES for 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one is Cc1ccccc1-c1cccc(-c2ccc(-c3cc4c5c(c3)c3ccccc3c(=O)n5C3C=C5C(=CC43)C3(C4=C(c6ccccc63)C(C)CC=C4)c3ccccc35)cc2)c1C.
What is the InChIKey of 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one?
The InChIKey is BWIGRSRKOWBZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43NO/c1-34-14-4-5-16-40(34)42-22-13-21-41(36(42)3)38-28-26-37(27-29-38)39-30-49-43-17-6-7-19-45(43)58(61)60-55-33-47-44-18-8-10-23-51(44)59(54(47)32-48(55)50(31-39)57(49)60)52-24-11-9-20-46(52)56-35(2)15-12-25-53(56)59/h4-14,16-33,35,48,55H,15H2,1-3H3.
What are the key properties of 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one?
4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one has a molecular weight of 782.00 g/mol, XLogP of 14.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-17-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]spiro[1-azaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-3,5,7,9,12,15,17,19(27),20,22,24-undecaene-11,9'-3,4-dihydrofluorene]-26-one is sourced from PubChem (CID 144908974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).