N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C50H35N — CID 138555374

IUPACN-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CCC=C1c1ccccc1
InChIInChI=1S/C50H35N/c1-3-14-35(15-4-1)37-18-13-19-39(29-26-37)51(40-30-27-38(28-31-40)36-16-5-2-6-17-36)41-32-33-45-44-22-9-12-25-48(44)50(49(45)34-41)46-23-10-7-20-42(46)43-21-8-11-24-47(43)50/h1-12,14-34H,13H2
InChIKeyMCRDXSMGVJXIMB-UHFFFAOYSA-N
MW649.84 g/mol
LogP12.76
Rot. Bonds5

About N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 138555374) has the molecular formula C50H35N and a molecular weight of 649.84 g/mol. Its IUPAC name is N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID138555374
Molecular FormulaC50H35N
Molecular Weight649.84 g/mol
Exact Mass649.28
IUPAC NameN-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CCC=C1c1ccccc1
InChIInChI=1S/C50H35N/c1-3-14-35(15-4-1)37-18-13-19-39(29-26-37)51(40-30-27-38(28-31-40)36-16-5-2-6-17-36)41-32-33-45-44-22-9-12-25-48(44)50(49(45)34-41)46-23-10-7-20-42(46)43-21-8-11-24-47(43)50/h1-12,14-34H,13H2
InChIKeyMCRDXSMGVJXIMB-UHFFFAOYSA-N
XLogP12.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
1-N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-1-N,4-N-bis(4-phenylphenyl)-4-N-spiro[5H-benzo[a]azulene-10,9'-fluorene]-9-ylbenzene-1,4-diamine
CID 137469004
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
CID 171402038
CID 171402038
N-[4-[4-(cyclodecapentaenyl)phenyl]-3-phenylphenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134194372
N-(4-phenylphenyl)-N-[3-phenyl-4-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 121477535
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475877
N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308450

Frequently Asked Questions

What is the IUPAC name of N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 138555374) is N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is C1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=CCC=C1c1ccccc1.
What is the InChIKey of N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is MCRDXSMGVJXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N/c1-3-14-35(15-4-1)37-18-13-19-39(29-26-37)51(40-30-27-38(28-31-40)36-16-5-2-6-17-36)41-32-33-45-44-22-9-12-25-48(44)50(49(45)34-41)46-23-10-7-20-42(46)43-21-8-11-24-47(43)50/h1-12,14-34H,13H2.
What are the key properties of N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 649.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenylcyclohepta-1,4,6-trien-1-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 138555374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).