2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane

C69H72N2 — CID 177025227

IUPAC2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane
SMILESCC.CCC(C)NN.CCc1ccc(C2=CC=CCC2)cc1.Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1-c1c(Cc2ccccc2)cccc1C1CCC1
InChIInChI=1S/C49H38.C14H16.C4H12N2.C2H6/c1-32-25-26-35(30-43(32)48-37(29-33-13-3-2-4-14-33)17-12-21-38(48)34-15-11-16-34)36-27-28-42-41-20-7-10-24-46(41)49(47(42)31-36)44-22-8-5-18-39(44)40-19-6-9-23-45(40)49;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-3-4(2)6-5;1-2/h2-10,12-14,17-28,30-31,34H,11,15-16,29H2,1H3;3-4,6,8-11H,2,5,7H2,1H3;4,6H,3,5H2,1-2H3;1-2H3
InChIKeyCCKVHXVXDQFHQA-UHFFFAOYSA-N
MW929.35 g/mol
LogP17.79
Rot. Bonds9

About 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane

2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane (PubChem CID 177025227) has the molecular formula C69H72N2 and a molecular weight of 929.35 g/mol. Its IUPAC name is 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane.

Molecular Properties

Compound Name2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane
PubChem CID177025227
Molecular FormulaC69H72N2
Molecular Weight929.35 g/mol
Exact Mass928.57
IUPAC Name2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane
SMILESCC.CCC(C)NN.CCc1ccc(C2=CC=CCC2)cc1.Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1-c1c(Cc2ccccc2)cccc1C1CCC1
InChIInChI=1S/C49H38.C14H16.C4H12N2.C2H6/c1-32-25-26-35(30-43(32)48-37(29-33-13-3-2-4-14-33)17-12-21-38(48)34-15-11-16-34)36-27-28-42-41-20-7-10-24-46(41)49(47(42)31-36)44-22-8-5-18-39(44)40-19-6-9-23-45(40)49;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-3-4(2)6-5;1-2/h2-10,12-14,17-28,30-31,34H,11,15-16,29H2,1H3;3-4,6,8-11H,2,5,7H2,1H3;4,6H,3,5H2,1-2H3;1-2H3
InChIKeyCCKVHXVXDQFHQA-UHFFFAOYSA-N
XLogP17.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.35
LogP ≤ 517.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
2-cyclopenta-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 158389745
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 155027615
9-cyclohexa-1,3-dien-1-yl-9-phenyl-N-[(4-phenylphenyl)methyl]spiro[anthracene-10,9'-fluorene]-2'-amine;ethane;hydrazine;toluene
CID 142504501
4'-[(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 147357174
4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene
CID 142473999
2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol
CID 162363303
3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
CID 123966745
5'-[(3-methylphenyl)methyl]-9,9'-spirobi[fluorene]-2'-amine
CID 129311002
2-[[4-[4-(9H-fluoren-9-ylmethyl)phenyl]phenyl]methyl]-9,9'-spirobi[fluorene]
CID 145077269
2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
CID 91179453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane?
The IUPAC name of 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane (CID 177025227) is 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane.
What is the SMILES notation for 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane?
The canonical SMILES for 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane is CC.CCC(C)NN.CCc1ccc(C2=CC=CCC2)cc1.Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1-c1c(Cc2ccccc2)cccc1C1CCC1.
What is the InChIKey of 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane?
The InChIKey is CCKVHXVXDQFHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38.C14H16.C4H12N2.C2H6/c1-32-25-26-35(30-43(32)48-37(29-33-13-3-2-4-14-33)17-12-21-38(48)34-15-11-16-34)36-27-28-42-41-20-7-10-24-46(41)49(47(42)31-36)44-22-8-5-18-39(44)40-19-6-9-23-45(40)49;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-3-4(2)6-5;1-2/h2-10,12-14,17-28,30-31,34H,11,15-16,29H2,1H3;3-4,6,8-11H,2,5,7H2,1H3;4,6H,3,5H2,1-2H3;1-2H3.
What are the key properties of 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane?
2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane has a molecular weight of 929.35 g/mol, XLogP of 17.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-benzyl-6-cyclobutylphenyl)-4-methylphenyl]-9,9'-spirobi[fluorene];butan-2-ylhydrazine;1-cyclohexa-1,3-dien-1-yl-4-ethylbenzene;ethane is sourced from PubChem (CID 177025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).