2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine

C82H72N2 — CID 59861526

IUPAC2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc34)cc2)cc1
InChIInChI=1S/C82H72N2/c1-5-13-61(14-6-1)65-21-31-71(32-22-65)83(72-33-23-66(24-34-72)62-15-7-2-8-16-62)79-75-39-29-70(82-52-58-44-59(53-82)46-60(45-58)54-82)48-78(75)80(76-40-30-69(47-77(76)79)81-49-55-41-56(50-81)43-57(42-55)51-81)84(73-35-25-67(26-36-73)63-17-9-3-10-18-63)74-37-27-68(28-38-74)64-19-11-4-12-20-64/h1-40,47-48,55-60H,41-46,49-54H2
InChIKeyRULPPPHQNWZPBE-UHFFFAOYSA-N
MW1085.49 g/mol
LogP22.54
Rot. Bonds12

About 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine

2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine (PubChem CID 59861526) has the molecular formula C82H72N2 and a molecular weight of 1085.49 g/mol. Its IUPAC name is 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine
PubChem CID59861526
Molecular FormulaC82H72N2
Molecular Weight1085.49 g/mol
Exact Mass1084.57
IUPAC Name2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc34)cc2)cc1
InChIInChI=1S/C82H72N2/c1-5-13-61(14-6-1)65-21-31-71(32-22-65)83(72-33-23-66(24-34-72)62-15-7-2-8-16-62)79-75-39-29-70(82-52-58-44-59(53-82)46-60(45-58)54-82)48-78(75)80(76-40-30-69(47-77(76)79)81-49-55-41-56(50-81)43-57(42-55)51-81)84(73-35-25-67(26-36-73)63-17-9-3-10-18-63)74-37-27-68(28-38-74)64-19-11-4-12-20-64/h1-40,47-48,55-60H,41-46,49-54H2
InChIKeyRULPPPHQNWZPBE-UHFFFAOYSA-N
XLogP22.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.49
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
N-[4-[7-(1-adamantyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145346070
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421754
3-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]aniline
CID 155421593
2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 164768061
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070
N-[4-[4-(1-adamantyl)phenyl]-2,6-dimethylphenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155220894
9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
CID 164843683
N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline
CID 170129620
N-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 130197529

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine?
The IUPAC name of 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine (CID 59861526) is 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc34)cc2)cc1.
What is the InChIKey of 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine?
The InChIKey is RULPPPHQNWZPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H72N2/c1-5-13-61(14-6-1)65-21-31-71(32-22-65)83(72-33-23-66(24-34-72)62-15-7-2-8-16-62)79-75-39-29-70(82-52-58-44-59(53-82)46-60(45-58)54-82)48-78(75)80(76-40-30-69(47-77(76)79)81-49-55-41-56(50-81)43-57(42-55)51-81)84(73-35-25-67(26-36-73)63-17-9-3-10-18-63)74-37-27-68(28-38-74)64-19-11-4-12-20-64/h1-40,47-48,55-60H,41-46,49-54H2.
What are the key properties of 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine?
2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine has a molecular weight of 1085.49 g/mol, XLogP of 22.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59861526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).