2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine

C56H41N — CID 139480428

IUPAC2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine
SMILESCC1CC=C(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=C1c1ccc2c(c1Nc1ccccc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H41N/c1-37-29-30-41(50-35-40(38-17-5-2-6-18-38)31-32-43(50)39-19-7-3-8-20-39)36-49(37)48-34-33-47-46-25-13-16-28-53(46)56(54(47)55(48)57-42-21-9-4-10-22-42)51-26-14-11-23-44(51)45-24-12-15-27-52(45)56/h2-28,30-37,57H,29H2,1H3
InChIKeyUAMRFFRLRABMEV-UHFFFAOYSA-N
MW727.95 g/mol
LogP14.61
Rot. Bonds6

About 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine

2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine (PubChem CID 139480428) has the molecular formula C56H41N and a molecular weight of 727.95 g/mol. Its IUPAC name is 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine.

Molecular Properties

Compound Name2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine
PubChem CID139480428
Molecular FormulaC56H41N
Molecular Weight727.95 g/mol
Exact Mass727.32
IUPAC Name2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine
SMILESCC1CC=C(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=C1c1ccc2c(c1Nc1ccccc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H41N/c1-37-29-30-41(50-35-40(38-17-5-2-6-18-38)31-32-43(50)39-19-7-3-8-20-39)36-49(37)48-34-33-47-46-25-13-16-28-53(46)56(54(47)55(48)57-42-21-9-4-10-22-42)51-26-14-11-23-44(51)45-24-12-15-27-52(45)56/h2-28,30-37,57H,29H2,1H3
InChIKeyUAMRFFRLRABMEV-UHFFFAOYSA-N
XLogP14.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 514.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 166969654
N-(4-phenylphenyl)-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 138577304
N-phenyl-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 166714648
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
methane;3-phenyl-9,9'-spirobi[fluorene]
CID 145237340
9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 59357506
N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-amine
CID 130271446
N-[4-[3-(9-methylfluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 165158441
9,9-diphenyl-N-[2-[3-(10-phenyl-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,17,19,21(25)-decaen-18-yl)phenyl]phenyl]fluoren-2-amine
CID 145085634
9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555
3,9,9-triphenylfluorene
CID 140844354

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine?
The IUPAC name of 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine (CID 139480428) is 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine.
What is the SMILES notation for 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine?
The canonical SMILES for 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine is CC1CC=C(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=C1c1ccc2c(c1Nc1ccccc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine?
The InChIKey is UAMRFFRLRABMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N/c1-37-29-30-41(50-35-40(38-17-5-2-6-18-38)31-32-43(50)39-19-7-3-8-20-39)36-49(37)48-34-33-47-46-25-13-16-28-53(46)56(54(47)55(48)57-42-21-9-4-10-22-42)51-26-14-11-23-44(51)45-24-12-15-27-52(45)56/h2-28,30-37,57H,29H2,1H3.
What are the key properties of 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine?
2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine has a molecular weight of 727.95 g/mol, XLogP of 14.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine is sourced from PubChem (CID 139480428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).