N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine

C59H46N2 — CID 91214788

IUPACN-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine
SMILESCc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2ccc3c4c(cccc24)-c2ccccc2C3)cc1
InChIInChI=1S/C59H46N2/c1-40-21-29-48(30-22-40)61(57-36-28-44-38-43-13-10-11-18-50(43)53-19-12-20-54(57)58(44)53)49-33-35-52-51-34-27-42(37-55(51)59(2,3)56(52)39-49)24-23-41-25-31-47(32-26-41)60(45-14-6-4-7-15-45)46-16-8-5-9-17-46/h4-37,39H,38H2,1-3H3
InChIKeyJGGPMDJJHMVVKS-UHFFFAOYSA-N
MW783.03 g/mol
LogP16.14
Rot. Bonds8

About N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine

N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine (PubChem CID 91214788) has the molecular formula C59H46N2 and a molecular weight of 783.03 g/mol. Its IUPAC name is N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine.

Molecular Properties

Compound NameN-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine
PubChem CID91214788
Molecular FormulaC59H46N2
Molecular Weight783.03 g/mol
Exact Mass782.37
IUPAC NameN-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine
SMILESCc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2ccc3c4c(cccc24)-c2ccccc2C3)cc1
InChIInChI=1S/C59H46N2/c1-40-21-29-48(30-22-40)61(57-36-28-44-38-43-13-10-11-18-50(43)53-19-12-20-54(57)58(44)53)49-33-35-52-51-34-27-42(37-55(51)59(2,3)56(52)39-49)24-23-41-25-31-47(32-26-41)60(45-14-6-4-7-15-45)46-16-8-5-9-17-46/h4-37,39H,38H2,1-3H3
InChIKeyJGGPMDJJHMVVKS-UHFFFAOYSA-N
XLogP16.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[9,9-dimethyl-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(3-methylphenyl)fluoranthen-3-amine
CID 89067725
7-[(E)-2-[9,9-dimethyl-7-(N-(4-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 89074728
7-[(E)-2-[9,9-dimethyl-7-(4-methyl-N-(4-phenylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 89068180
9,9-dimethyl-7-[(E)-2-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 89068043
9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
CID 58883902
7-[2-[4-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 91310997
9,9-dimethyl-N,N-dinaphthalen-1-yl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 76639589
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(3-methylphenyl)-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 90693832
7-[2-[9,9-dimethyl-7-(3-methyl-N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90878487
7-[(E)-2-[9,9-dimethyl-7-(N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N-(3-methylphenyl)-N-phenylfluoren-2-amine
CID 89074664
N,N-diphenyl-7H-benzo[a]phenalen-3-amine
CID 175195276
9,9-dimethyl-7-[(E)-2-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 89067733

Frequently Asked Questions

What is the IUPAC name of N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine?
The IUPAC name of N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine (CID 91214788) is N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine.
What is the SMILES notation for N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine?
The canonical SMILES for N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine is Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2-3)c2ccc3c4c(cccc24)-c2ccccc2C3)cc1.
What is the InChIKey of N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine?
The InChIKey is JGGPMDJJHMVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2/c1-40-21-29-48(30-22-40)61(57-36-28-44-38-43-13-10-11-18-50(43)53-19-12-20-54(57)58(44)53)49-33-35-52-51-34-27-42(37-55(51)59(2,3)56(52)39-49)24-23-41-25-31-47(32-26-41)60(45-14-6-4-7-15-45)46-16-8-5-9-17-46/h4-37,39H,38H2,1-3H3.
What are the key properties of N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine?
N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine has a molecular weight of 783.03 g/mol, XLogP of 16.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,9-dimethyl-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(4-methylphenyl)-7H-benzo[a]phenalen-4-amine is sourced from PubChem (CID 91214788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).