10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine

C56H44N2 — CID 118953444

IUPAC10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(-c2ccc3c(N)c4ccccc4c(-c4c5ccccc5c(N)c5ccc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)c45)c3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C56H44N2/c1-33-13-21-37(22-14-33)41-29-31-47-53(49(41)39-25-17-35(3)18-26-39)51(43-9-5-7-11-45(43)55(47)57)52-44-10-6-8-12-46(44)56(58)48-32-30-42(38-23-15-34(2)16-24-38)50(54(48)52)40-27-19-36(4)20-28-40/h5-32H,57-58H2,1-4H3
InChIKeyMPCPHBLXBXUQBL-UHFFFAOYSA-N
MW744.98 g/mol
LogP15.03
Rot. Bonds5

About 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine

10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine (PubChem CID 118953444) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine.

Molecular Properties

Compound Name10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine
PubChem CID118953444
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC Name10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(-c2ccc3c(N)c4ccccc4c(-c4c5ccccc5c(N)c5ccc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)c45)c3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C56H44N2/c1-33-13-21-37(22-14-33)41-29-31-47-53(49(41)39-25-17-35(3)18-26-39)51(43-9-5-7-11-45(43)55(47)57)52-44-10-6-8-12-46(44)56(58)48-32-30-42(38-23-15-34(2)16-24-38)50(54(48)52)40-27-19-36(4)20-28-40/h5-32H,57-58H2,1-4H3
InChIKeyMPCPHBLXBXUQBL-UHFFFAOYSA-N
XLogP15.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 515.03
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'}

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Related Compounds

1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine
CID 174732037
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine
CID 175098676
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529
21-(4-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 59642610
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
3-methyl-2,4-diphenylnaphthalen-1-amine
CID 174555006
2-methyl-4-(4-methylphenyl)-1-phenylnaphthalene
CID 46919083

Frequently Asked Questions

What is the IUPAC name of 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine?
The IUPAC name of 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine (CID 118953444) is 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine.
What is the SMILES notation for 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine?
The canonical SMILES for 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine is Cc1ccc(-c2ccc3c(N)c4ccccc4c(-c4c5ccccc5c(N)c5ccc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)c45)c3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine?
The InChIKey is MPCPHBLXBXUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-33-13-21-37(22-14-33)41-29-31-47-53(49(41)39-25-17-35(3)18-26-39)51(43-9-5-7-11-45(43)55(47)57)52-44-10-6-8-12-46(44)56(58)48-32-30-42(38-23-15-34(2)16-24-38)50(54(48)52)40-27-19-36(4)20-28-40/h5-32H,57-58H2,1-4H3.
What are the key properties of 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine?
10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine has a molecular weight of 744.98 g/mol, XLogP of 15.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 118953444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).