4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline

C148H92N2 — CID 87894225

IUPAC4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline
SMILESNc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(N)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c2-c2ccc(-c3ccccc3)cc2-c2cc3cc4ccccc4cc3c3cc4ccccc4cc23)cc1
InChIInChI=1S/C148H92N2/c149-118-59-53-93(54-60-118)143-144(119-61-55-110(89-29-5-1-6-30-89)81-127(119)139-85-114-65-94-37-13-17-41-98(94)69-123(114)131-73-102-45-21-25-49-106(102)77-135(131)139)146(121-63-57-112(91-33-9-3-10-34-91)83-129(121)141-87-116-67-96-39-15-19-43-100(96)71-125(116)133-75-104-47-23-27-51-108(104)79-137(133)141)148(150)147(122-64-58-113(92-35-11-4-12-36-92)84-130(122)142-88-117-68-97-40-16-20-44-101(97)72-126(117)134-76-105-48-24-28-52-109(105)80-138(134)142)145(143)120-62-56-111(90-31-7-2-8-32-90)82-128(120)140-86-115-66-95-38-14-18-42-99(95)70-124(115)132-74-103-46-22-26-50-107(103)78-136(132)140/h1-88H,149-150H2
InChIKeyPFZLRTUUEKMCAH-UHFFFAOYSA-N
MW1898.38 g/mol
LogP40.97
Rot. Bonds13

About 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline

4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline (PubChem CID 87894225) has the molecular formula C148H92N2 and a molecular weight of 1898.38 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline
PubChem CID87894225
Molecular FormulaC148H92N2
Molecular Weight1898.38 g/mol
Exact Mass1896.73
IUPAC Name4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline
SMILESNc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(N)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c2-c2ccc(-c3ccccc3)cc2-c2cc3cc4ccccc4cc3c3cc4ccccc4cc23)cc1
InChIInChI=1S/C148H92N2/c149-118-59-53-93(54-60-118)143-144(119-61-55-110(89-29-5-1-6-30-89)81-127(119)139-85-114-65-94-37-13-17-41-98(94)69-123(114)131-73-102-45-21-25-49-106(102)77-135(131)139)146(121-63-57-112(91-33-9-3-10-34-91)83-129(121)141-87-116-67-96-39-15-19-43-100(96)71-125(116)133-75-104-47-23-27-51-108(104)79-137(133)141)148(150)147(122-64-58-113(92-35-11-4-12-36-92)84-130(122)142-88-117-68-97-40-16-20-44-101(97)72-126(117)134-76-105-48-24-28-52-109(105)80-138(134)142)145(143)120-62-56-111(90-31-7-2-8-32-90)82-128(120)140-86-115-66-95-38-14-18-42-99(95)70-124(115)132-74-103-46-22-26-50-107(103)78-136(132)140/h1-88H,149-150H2
InChIKeyPFZLRTUUEKMCAH-UHFFFAOYSA-N
XLogP40.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001898.38
LogP ≤ 540.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-aminophenyl)phenyl]-2,3,5,6-tetranaphthalen-2-ylaniline
CID 87150569
1,4-bis(2,4-diphenylphenyl)tetracene
CID 165170400
4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline
CID 54185977
5,12-bis(4-phenylphenyl)tetracene;5-(2,4-diphenylphenyl)-12-(3,4-diphenylphenyl)tetracene
CID 162258725
6-[1-(4-phenylphenyl)naphthalen-2-yl]naphthalen-2-amine
CID 175272921
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164
2,4-diphenylanthracene-1,3-diamine
CID 150185829
5-(2,5-diphenylphenyl)-12-phenyltetracene;5-(3,5-diphenylphenyl)-12-phenyltetracene;5-(2-phenylphenyl)-12-(3-phenylphenyl)tetracene;5-phenyl-12-(2-phenylphenyl)tetracene;5-phenyl-12-(3-phenylphenyl)tetracene
CID 158460442
4-[4-[4-[4-(4-aminophenyl)-3,5-dinaphthalen-2-ylphenyl]phenyl]-2,6-dinaphthalen-2-ylphenyl]aniline
CID 100927234
6-anthracen-1-yl-5,7-diphenylnaphthalen-2-amine
CID 174888728
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
4-anthracen-1-ylaniline
CID 18974595

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline?
The IUPAC name of 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline (CID 87894225) is 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline.
What is the SMILES notation for 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline?
The canonical SMILES for 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline is Nc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c(N)c(-c3ccc(-c4ccccc4)cc3-c3cc4cc5ccccc5cc4c4cc5ccccc5cc34)c2-c2ccc(-c3ccccc3)cc2-c2cc3cc4ccccc4cc3c3cc4ccccc4cc23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline?
The InChIKey is PFZLRTUUEKMCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H92N2/c149-118-59-53-93(54-60-118)143-144(119-61-55-110(89-29-5-1-6-30-89)81-127(119)139-85-114-65-94-37-13-17-41-98(94)69-123(114)131-73-102-45-21-25-49-106(102)77-135(131)139)146(121-63-57-112(91-33-9-3-10-34-91)83-129(121)141-87-116-67-96-39-15-19-43-100(96)71-125(116)133-75-104-47-23-27-51-108(104)79-137(133)141)148(150)147(122-64-58-113(92-35-11-4-12-36-92)84-130(122)142-88-117-68-97-40-16-20-44-101(97)72-126(117)134-76-105-48-24-28-52-109(105)80-138(134)142)145(143)120-62-56-111(90-31-7-2-8-32-90)82-128(120)140-86-115-66-95-38-14-18-42-99(95)70-124(115)132-74-103-46-22-26-50-107(103)78-136(132)140/h1-88H,149-150H2.
What are the key properties of 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline?
4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline has a molecular weight of 1898.38 g/mol, XLogP of 40.97, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,3,5,6-tetrakis(2-pentaphen-6-yl-4-phenylphenyl)aniline is sourced from PubChem (CID 87894225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).