8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine

C50H44N2 — CID 171053181

IUPAC8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(-c3ccc4ccc5ccc(N)c6ccc3c4c56)c3ccccc23)cc1
InChIInChI=1S/C50H44N2/c1-49(2,3)33-19-23-35(24-20-33)52(36-25-21-34(22-26-36)50(4,5)6)48-41-13-9-7-11-37(41)47(38-12-8-10-14-42(38)48)40-27-17-31-15-16-32-18-30-44(51)43-29-28-39(40)45(31)46(32)43/h7-30H,51H2,1-6H3
InChIKeyUZZFJZCBBZMWOL-UHFFFAOYSA-N
MW672.92 g/mol
LogP14.20
Rot. Bonds4

About 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine

8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine (PubChem CID 171053181) has the molecular formula C50H44N2 and a molecular weight of 672.92 g/mol. Its IUPAC name is 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine.

Molecular Properties

Compound Name8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
PubChem CID171053181
Molecular FormulaC50H44N2
Molecular Weight672.92 g/mol
Exact Mass672.35
IUPAC Name8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(-c3ccc4ccc5ccc(N)c6ccc3c4c56)c3ccccc23)cc1
InChIInChI=1S/C50H44N2/c1-49(2,3)33-19-23-35(24-20-33)52(36-25-21-34(22-26-36)50(4,5)6)48-41-13-9-7-11-37(41)47(38-12-8-10-14-42(38)48)40-27-17-31-15-16-32-18-30-44(51)43-29-28-39(40)45(31)46(32)43/h7-30H,51H2,1-6H3
InChIKeyUZZFJZCBBZMWOL-UHFFFAOYSA-N
XLogP14.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 514.20
H-Bond Donors ≤ 51
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

10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
2,6-dimethyl-N,N-diphenyl-10-pyren-1-ylanthracen-9-amine
CID 59294905
N-phenyl-N-[4-[(E)-2-phenylethenyl]phenyl]-10-pyren-1-ylanthracen-9-amine
CID 59294930
9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine
CID 140516688
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 88938174
10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 102104586
N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine
CID 176779983
1-(10-bromoanthracen-9-yl)-7-tert-butyl-3-methylpyrene;4-tert-butyl-N-(4-tert-butylphenyl)aniline;10-(7-tert-butyl-3-methylpyren-1-yl)-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 161473827

Frequently Asked Questions

What is the IUPAC name of 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine?
The IUPAC name of 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine (CID 171053181) is 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine.
What is the SMILES notation for 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine?
The canonical SMILES for 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccccc3c(-c3ccc4ccc5ccc(N)c6ccc3c4c56)c3ccccc23)cc1.
What is the InChIKey of 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine?
The InChIKey is UZZFJZCBBZMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2/c1-49(2,3)33-19-23-35(24-20-33)52(36-25-21-34(22-26-36)50(4,5)6)48-41-13-9-7-11-37(41)47(38-12-8-10-14-42(38)48)40-27-17-31-15-16-32-18-30-44(51)43-29-28-39(40)45(31)46(32)43/h7-30H,51H2,1-6H3.
What are the key properties of 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine?
8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine has a molecular weight of 672.92 g/mol, XLogP of 14.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine is sourced from PubChem (CID 171053181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).