9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

C126H106ClN3O6 — CID 157169498

IUPAC9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(Cl)cc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C51H45NO6.C41H33N.C27H19Cl.C7H9N/c1-4-48(53)57-33-13-31-55-41-27-23-38(24-28-41)52(39-25-29-42(30-26-39)56-32-14-34-58-49(54)5-2)40-22-21-36(3)47(35-40)51-45-19-11-9-17-43(45)50(37-15-7-6-8-16-37)44-18-10-12-20-46(44)51;1-28-17-22-32(23-18-28)42(33-24-19-29(2)20-25-33)34-26-21-30(3)39(27-34)41-37-15-9-7-13-35(37)40(31-11-5-4-6-12-31)36-14-8-10-16-38(36)41;1-18-15-16-20(28)17-25(18)27-23-13-7-5-11-21(23)26(19-9-3-2-4-10-19)22-12-6-8-14-24(22)27;1-6-2-4-7(8)5-3-6/h4-12,15-30,35H,1-2,13-14,31-34H2,3H3;4-27H,1-3H3;2-17H,1H3;2-5H,8H2,1H3
InChIKeyANHIKXZLQMMXJT-UHFFFAOYSA-N
MW1793.70 g/mol
LogP33.69
Rot. Bonds24

About 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (PubChem CID 157169498) has the molecular formula C126H106ClN3O6 and a molecular weight of 1793.70 g/mol. Its IUPAC name is 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
PubChem CID157169498
Molecular FormulaC126H106ClN3O6
Molecular Weight1793.70 g/mol
Exact Mass1791.78
IUPAC Name9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(Cl)cc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C51H45NO6.C41H33N.C27H19Cl.C7H9N/c1-4-48(53)57-33-13-31-55-41-27-23-38(24-28-41)52(39-25-29-42(30-26-39)56-32-14-34-58-49(54)5-2)40-22-21-36(3)47(35-40)51-45-19-11-9-17-43(45)50(37-15-7-6-8-16-37)44-18-10-12-20-46(44)51;1-28-17-22-32(23-18-28)42(33-24-19-29(2)20-25-33)34-26-21-30(3)39(27-34)41-37-15-9-7-13-35(37)40(31-11-5-4-6-12-31)36-14-8-10-16-38(36)41;1-18-15-16-20(28)17-25(18)27-23-13-7-5-11-21(23)26(19-9-3-2-4-10-19)22-12-6-8-14-24(22)27;1-6-2-4-7(8)5-3-6/h4-12,15-30,35H,1-2,13-14,31-34H2,3H3;4-27H,1-3H3;2-17H,1H3;2-5H,8H2,1H3
InChIKeyANHIKXZLQMMXJT-UHFFFAOYSA-N
XLogP33.69
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001793.70
LogP ≤ 533.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The IUPAC name of 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (CID 157169498) is 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(Cl)cc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.Cc1ccc(N)cc1.
What is the InChIKey of 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The InChIKey is ANHIKXZLQMMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45NO6.C41H33N.C27H19Cl.C7H9N/c1-4-48(53)57-33-13-31-55-41-27-23-38(24-28-41)52(39-25-29-42(30-26-39)56-32-14-34-58-49(54)5-2)40-22-21-36(3)47(35-40)51-45-19-11-9-17-43(45)50(37-15-7-6-8-16-37)44-18-10-12-20-46(44)51;1-28-17-22-32(23-18-28)42(33-24-19-29(2)20-25-33)34-26-21-30(3)39(27-34)41-37-15-9-7-13-35(37)40(31-11-5-4-6-12-31)36-14-8-10-16-38(36)41;1-18-15-16-20(28)17-25(18)27-23-13-7-5-11-21(23)26(19-9-3-2-4-10-19)22-12-6-8-14-24(22)27;1-6-2-4-7(8)5-3-6/h4-12,15-30,35H,1-2,13-14,31-34H2,3H3;4-27H,1-3H3;2-17H,1H3;2-5H,8H2,1H3.
What are the key properties of 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate has a molecular weight of 1793.70 g/mol, XLogP of 33.69, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 157169498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).