N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine

C86H56N2 — CID 89107181

IUPACN,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
SMILESC(#Cc1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12)c1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12
InChIInChI=1S/C86H56N2/c1-5-21-59(22-6-1)63-39-47-69(48-40-63)87(70-49-41-64(42-50-70)60-23-7-2-8-24-60)85-57-83-75-31-15-13-29-73(75)67(55-81(83)77-33-17-19-35-79(77)85)37-38-68-56-82-78-34-18-20-36-80(78)86(58-84(82)76-32-16-14-30-74(68)76)88(71-51-43-65(44-52-71)61-25-9-3-10-26-61)72-53-45-66(46-54-72)62-27-11-4-12-28-62/h1-36,39-58H
InChIKeyYUACKBIVFAYLJX-UHFFFAOYSA-N
MW1117.41 g/mol
LogP23.61
Rot. Bonds10

About N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine

N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine (PubChem CID 89107181) has the molecular formula C86H56N2 and a molecular weight of 1117.41 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
PubChem CID89107181
Molecular FormulaC86H56N2
Molecular Weight1117.41 g/mol
Exact Mass1116.44
IUPAC NameN,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
SMILESC(#Cc1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12)c1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12
InChIInChI=1S/C86H56N2/c1-5-21-59(22-6-1)63-39-47-69(48-40-63)87(70-49-41-64(42-50-70)60-23-7-2-8-24-60)85-57-83-75-31-15-13-29-73(75)67(55-81(83)77-33-17-19-35-79(77)85)37-38-68-56-82-78-34-18-20-36-80(78)86(58-84(82)76-32-16-14-30-74(68)76)88(71-51-43-65(44-52-71)61-25-9-3-10-26-61)72-53-45-66(46-54-72)62-27-11-4-12-28-62/h1-36,39-58H
InChIKeyYUACKBIVFAYLJX-UHFFFAOYSA-N
XLogP23.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.41
LogP ≤ 523.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine
CID 140926347
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
N-(3-phenylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135249
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine (CID 89107181) is N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine is C(#Cc1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12)c1cc2c3ccccc3c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2c2ccccc12.
What is the InChIKey of N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine?
The InChIKey is YUACKBIVFAYLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56N2/c1-5-21-59(22-6-1)63-39-47-69(48-40-63)87(70-49-41-64(42-50-70)60-23-7-2-8-24-60)85-57-83-75-31-15-13-29-73(75)67(55-81(83)77-33-17-19-35-79(77)85)37-38-68-56-82-78-34-18-20-36-80(78)86(58-84(82)76-32-16-14-30-74(68)76)88(71-51-43-65(44-52-71)61-25-9-3-10-26-61)72-53-45-66(46-54-72)62-27-11-4-12-28-62/h1-36,39-58H.
What are the key properties of N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine?
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine has a molecular weight of 1117.41 g/mol, XLogP of 23.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine is sourced from PubChem (CID 89107181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).