2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine

C49H38N2 — CID 142424805

IUPAC2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc(N(c4ccccc4)c4ccccc4)c2-3)=C1
InChIInChI=1S/C49H38N2/c1-7-20-37(21-8-1)49(38-22-9-2-10-23-38)45-32-19-33-47(51(41-28-15-5-16-29-41)42-30-17-6-18-31-42)48(45)44-35-34-43(36-46(44)49)50(39-24-11-3-12-25-39)40-26-13-4-14-27-40/h1-13,15-26,28-36H,14,27H2
InChIKeyVJXZYCATEVVGPU-UHFFFAOYSA-N
MW654.86 g/mol
LogP12.89
Rot. Bonds8

About 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine

2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine (PubChem CID 142424805) has the molecular formula C49H38N2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
PubChem CID142424805
Molecular FormulaC49H38N2
Molecular Weight654.86 g/mol
Exact Mass654.30
IUPAC Name2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
SMILESC1=CCCC(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc(N(c4ccccc4)c4ccccc4)c2-3)=C1
InChIInChI=1S/C49H38N2/c1-7-20-37(21-8-1)49(38-22-9-2-10-23-38)45-32-19-33-47(51(41-28-15-5-16-29-41)42-30-17-6-18-31-42)48(45)44-35-34-43(36-46(44)49)50(39-24-11-3-12-25-39)40-26-13-4-14-27-40/h1-13,15-26,28-36H,14,27H2
InChIKeyVJXZYCATEVVGPU-UHFFFAOYSA-N
XLogP12.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N,2-N,5-N,5-N,9,9-hexakis-phenylfluorene-2,5-diamine;2-N,5-N,5-N,9,9-pentakis-phenyl-2-N-(4-phenylphenyl)fluorene-2,5-diamine;2-N,5-N,9,9-tetraphenyl-2-N,5-N-bis(4-phenylphenyl)fluorene-2,5-diamine
CID 159945654
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
N-(9,9-diphenylfluoren-4-yl)-N-(4-methoxyphenyl)-9,9-diphenylfluoren-2-amine
CID 121423384
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine
CID 142480849
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine;N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylfluoren-2-amine;N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9-methyl-9-phenylfluoren-2-amine
CID 160677650
N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-[4-(9-methylfluoren-9-yl)phenyl]fluoren-2-amine
CID 135193179
N-(9,9-diphenylfluoren-2-yl)-N,10-diphenylspiro[acridine-9,9'-fluorene]-4'-amine
CID 135168780
N-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9-methyl-9-phenylfluoren-2-amine
CID 171453500
N-(9,9-diphenylfluoren-3-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylfluoren-3-amine
CID 121423447
N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476709
N-(9,9-diphenylfluoren-4-yl)-9,9-diphenyl-N-[3-(2-phenylphenyl)phenyl]fluoren-2-amine;N-(9,9-diphenylfluoren-4-yl)-9,9-diphenyl-N-[3-(3-phenylphenyl)phenyl]fluoren-2-amine;N-(9,9-diphenylfluoren-4-yl)-9,9-diphenyl-N-[3-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 159700387

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine?
The IUPAC name of 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine (CID 142424805) is 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine?
The canonical SMILES for 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine is C1=CCCC(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc(N(c4ccccc4)c4ccccc4)c2-3)=C1.
What is the InChIKey of 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine?
The InChIKey is VJXZYCATEVVGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2/c1-7-20-37(21-8-1)49(38-22-9-2-10-23-38)45-32-19-33-47(51(41-28-15-5-16-29-41)42-30-17-6-18-31-42)48(45)44-35-34-43(36-46(44)49)50(39-24-11-3-12-25-39)40-26-13-4-14-27-40/h1-13,15-26,28-36H,14,27H2.
What are the key properties of 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine?
2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine has a molecular weight of 654.86 g/mol, XLogP of 12.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine is sourced from PubChem (CID 142424805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).