2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol

C59H46N2O — CID 121373796

IUPAC2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol
SMILESC=Cc1cccc(O)c1-c1c(C)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc5ccc2c3c54)cc1C
InChIInChI=1S/C59H46N2O/c1-6-39-16-15-23-54(62)58(39)55-37(2)34-45(35-38(55)3)61(43-19-11-8-12-20-43)53-33-27-41-24-29-48-52(32-26-40-25-30-49(53)57(41)56(40)48)60(42-17-9-7-10-18-42)44-28-31-47-46-21-13-14-22-50(46)59(4,5)51(47)36-44/h6-36,62H,1H2,2-5H3
InChIKeyLMZKMDOXLDUIEQ-UHFFFAOYSA-N
MW799.03 g/mol
LogP16.46
Rot. Bonds8

About 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol

2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol (PubChem CID 121373796) has the molecular formula C59H46N2O and a molecular weight of 799.03 g/mol. Its IUPAC name is 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol.

Molecular Properties

Compound Name2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol
PubChem CID121373796
Molecular FormulaC59H46N2O
Molecular Weight799.03 g/mol
Exact Mass798.36
IUPAC Name2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol
SMILESC=Cc1cccc(O)c1-c1c(C)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc5ccc2c3c54)cc1C
InChIInChI=1S/C59H46N2O/c1-6-39-16-15-23-54(62)58(39)55-37(2)34-45(35-38(55)3)61(43-19-11-8-12-20-43)53-33-27-41-24-29-48-52(32-26-40-25-30-49(53)57(41)56(40)48)60(42-17-9-7-10-18-42)44-28-31-47-46-21-13-14-22-50(46)59(4,5)51(47)36-44/h6-36,62H,1H2,2-5H3
InChIKeyLMZKMDOXLDUIEQ-UHFFFAOYSA-N
XLogP16.46
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 516.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[9-[2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]pyren-1-amine
CID 134432413
1-N,1-N,6-N,6-N-tetrakis[4-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]phenyl]pyrene-1,6-diamine
CID 170258203
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 170412528
6-(N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-ol
CID 118547556
4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine
CID 59254085
N-[9-tert-butyl-9-[9-tert-butyl-2-[(9,9-dimethylfluoren-2-yl)-pyren-1-ylamino]fluoren-9-yl]fluoren-2-yl]-N-(9,9-dimethylfluoren-2-yl)pyren-1-amine
CID 134432412
2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
CID 88869077
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-9-phenylbenzo[a]phenalen-1-amine
CID 167232083
(Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one
CID 134598415
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol?
The IUPAC name of 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol (CID 121373796) is 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol.
What is the SMILES notation for 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol?
The canonical SMILES for 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol is C=Cc1cccc(O)c1-c1c(C)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc5ccc2c3c54)cc1C.
What is the InChIKey of 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol?
The InChIKey is LMZKMDOXLDUIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2O/c1-6-39-16-15-23-54(62)58(39)55-37(2)34-45(35-38(55)3)61(43-19-11-8-12-20-43)53-33-27-41-24-29-48-52(32-26-40-25-30-49(53)57(41)56(40)48)60(42-17-9-7-10-18-42)44-28-31-47-46-21-13-14-22-50(46)59(4,5)51(47)36-44/h6-36,62H,1H2,2-5H3.
What are the key properties of 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol?
2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol has a molecular weight of 799.03 g/mol, XLogP of 16.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol is sourced from PubChem (CID 121373796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).