9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine

C124H192N2 — CID 167108918

IUPAC9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)cc(N(c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c2c3ccccc3c(N(c3cc(CCCCCCCCCC)cc(CCCCCCCCCC)c3)c3ccc(CCCCCCCCCC)cc3CCCCCCCCCC)c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C124H192N2/c1-9-17-25-33-41-49-57-66-78-105-90-93-122(114(97-105)87-73-64-56-48-40-32-24-16-8)126(117-102-110(83-71-62-54-46-38-30-22-14-6)96-111(103-117)84-72-63-55-47-39-31-23-15-7)124-119-89-77-76-88-118(119)123(120-92-91-113(104-121(120)124)112-85-74-65-75-86-112)125(115-98-106(79-67-58-50-42-34-26-18-10-2)94-107(99-115)80-68-59-51-43-35-27-19-11-3)116-100-108(81-69-60-52-44-36-28-20-12-4)95-109(101-116)82-70-61-53-45-37-29-21-13-5/h65,74-77,85-86,88-104H,9-64,66-73,78-84,87H2,1-8H3
InChIKeyRXQXISDAQFBPPV-UHFFFAOYSA-N
MW1710.91 g/mol
LogP42.07
Rot. Bonds79

About 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine

9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine (PubChem CID 167108918) has the molecular formula C124H192N2 and a molecular weight of 1710.91 g/mol. Its IUPAC name is 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine
PubChem CID167108918
Molecular FormulaC124H192N2
Molecular Weight1710.91 g/mol
Exact Mass1709.51
IUPAC Name9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)cc(N(c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c2c3ccccc3c(N(c3cc(CCCCCCCCCC)cc(CCCCCCCCCC)c3)c3ccc(CCCCCCCCCC)cc3CCCCCCCCCC)c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C124H192N2/c1-9-17-25-33-41-49-57-66-78-105-90-93-122(114(97-105)87-73-64-56-48-40-32-24-16-8)126(117-102-110(83-71-62-54-46-38-30-22-14-6)96-111(103-117)84-72-63-55-47-39-31-23-15-7)124-119-89-77-76-88-118(119)123(120-92-91-113(104-121(120)124)112-85-74-65-75-86-112)125(115-98-106(79-67-58-50-42-34-26-18-10-2)94-107(99-115)80-68-59-51-43-35-27-19-11-3)116-100-108(81-69-60-52-44-36-28-20-12-4)95-109(101-116)82-70-61-53-45-37-29-21-13-5/h65,74-77,85-86,88-104H,9-64,66-73,78-84,87H2,1-8H3
InChIKeyRXQXISDAQFBPPV-UHFFFAOYSA-N
XLogP42.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds79
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001710.91
LogP ≤ 542.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
9-N,10-N-bis(3,5-ditert-butylphenyl)-9-N,10-N-bis(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine;10-[bis(3,5-dicyclohexylphenyl)methyl]-2-butyl-N,N-bis(3,5-dicyclohexylphenyl)anthracen-9-amine
CID 165035472
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 88559543
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
6,20,34-triphenyl-11,25,39-tri(tetradecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 132609479
10-methyl-N,N,2,6-tetraphenylanthracen-9-amine
CID 89284135

Frequently Asked Questions

What is the IUPAC name of 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine?
The IUPAC name of 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine (CID 167108918) is 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine.
What is the SMILES notation for 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine?
The canonical SMILES for 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine is CCCCCCCCCCc1cc(CCCCCCCCCC)cc(N(c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c2c3ccccc3c(N(c3cc(CCCCCCCCCC)cc(CCCCCCCCCC)c3)c3ccc(CCCCCCCCCC)cc3CCCCCCCCCC)c3cc(-c4ccccc4)ccc23)c1.
What is the InChIKey of 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine?
The InChIKey is RXQXISDAQFBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H192N2/c1-9-17-25-33-41-49-57-66-78-105-90-93-122(114(97-105)87-73-64-56-48-40-32-24-16-8)126(117-102-110(83-71-62-54-46-38-30-22-14-6)96-111(103-117)84-72-63-55-47-39-31-23-15-7)124-119-89-77-76-88-118(119)123(120-92-91-113(104-121(120)124)112-85-74-65-75-86-112)125(115-98-106(79-67-58-50-42-34-26-18-10-2)94-107(99-115)80-68-59-51-43-35-27-19-11-3)116-100-108(81-69-60-52-44-36-28-20-12-4)95-109(101-116)82-70-61-53-45-37-29-21-13-5/h65,74-77,85-86,88-104H,9-64,66-73,78-84,87H2,1-8H3.
What are the key properties of 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine?
9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine has a molecular weight of 1710.91 g/mol, XLogP of 42.07, 79 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(2,4-didecylphenyl)-9-N,10-N,10-N-tris(3,5-didecylphenyl)-2-phenylanthracene-9,10-diamine is sourced from PubChem (CID 167108918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).