10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine

C62H41Br2N — CID 58722432

IUPAC10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(-c4c5ccccc5c(Br)c5ccccc45)cc(-c4c5ccccc5c(Br)c5ccccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C62H41Br2N/c1-38-27-31-43(32-28-38)65(44-33-29-39(2)30-34-44)62-55-25-13-7-19-49(55)59(50-20-8-14-26-56(50)62)42-36-40(57-45-15-3-9-21-51(45)60(63)52-22-10-4-16-46(52)57)35-41(37-42)58-47-17-5-11-23-53(47)61(64)54-24-12-6-18-48(54)58/h3-37H,1-2H3
InChIKeyKSCFVNKNRAWAHS-UHFFFAOYSA-N
MW959.83 g/mol
LogP19.22
Rot. Bonds6

About 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine

10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine (PubChem CID 58722432) has the molecular formula C62H41Br2N and a molecular weight of 959.83 g/mol. Its IUPAC name is 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine.

Molecular Properties

Compound Name10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
PubChem CID58722432
Molecular FormulaC62H41Br2N
Molecular Weight959.83 g/mol
Exact Mass957.16
IUPAC Name10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(-c4c5ccccc5c(Br)c5ccccc45)cc(-c4c5ccccc5c(Br)c5ccccc45)c3)c3ccccc23)cc1
InChIInChI=1S/C62H41Br2N/c1-38-27-31-43(32-28-38)65(44-33-29-39(2)30-34-44)62-55-25-13-7-19-49(55)59(50-20-8-14-26-56(50)62)42-36-40(57-45-15-3-9-21-51(45)60(63)52-22-10-4-16-46(52)57)35-41(37-42)58-47-17-5-11-23-53(47)61(64)54-24-12-6-18-48(54)58/h3-37H,1-2H3
InChIKeyKSCFVNKNRAWAHS-UHFFFAOYSA-N
XLogP19.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.83
LogP ≤ 519.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
9,10-dibromoanthracene;4-methyl-N-(4-methylphenyl)aniline;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
CID 159224504
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
ethane;4-N-[10-(3-methylphenyl)anthracen-9-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143650300
4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]-N,N-bis(4-trimethylgermylphenyl)aniline
CID 143567000
N,N-bis(4-methylphenyl)-10-[3-methyl-5-(4-pyren-4-ylphenyl)phenyl]anthracen-9-amine
CID 59294929
N-[4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,4-diphenylaniline;1-methyl-4-phenylbenzene;toluene
CID 143567044
5-N,5-N,11-N,11-N-tetrakis(4-methylphenyl)tetracene-5,11-diamine
CID 20730668
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58612532
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
9-bromo-10-(4-methylphenyl)phenanthrene
CID 155481150

Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?
The IUPAC name of 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine (CID 58722432) is 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine.
What is the SMILES notation for 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?
The canonical SMILES for 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cc(-c4c5ccccc5c(Br)c5ccccc45)cc(-c4c5ccccc5c(Br)c5ccccc45)c3)c3ccccc23)cc1.
What is the InChIKey of 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?
The InChIKey is KSCFVNKNRAWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41Br2N/c1-38-27-31-43(32-28-38)65(44-33-29-39(2)30-34-44)62-55-25-13-7-19-49(55)59(50-20-8-14-26-56(50)62)42-36-40(57-45-15-3-9-21-51(45)60(63)52-22-10-4-16-46(52)57)35-41(37-42)58-47-17-5-11-23-53(47)61(64)54-24-12-6-18-48(54)58/h3-37H,1-2H3.
What are the key properties of 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine?
10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine has a molecular weight of 959.83 g/mol, XLogP of 19.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 58722432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).