5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane

C189H237F3N18O12 — CID 159344317

About 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane

5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane (PubChem CID 159344317) has the molecular formula C189H237F3N18O12 and a molecular weight of 3010.08 g/mol. Its IUPAC name is 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane
• PubChem CID: 159344317
• Molecular Formula: C189H237F3N18O12
• Molecular Weight: 3010.08 g/mol
• Exact Mass: 3007.84
• IUPAC Name: 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane
• SMILES: CC(C)CCCC(C)C1CCC2C3CC(C(=O)Oc4ccccc4)C4C(C)(C)C(C(=O)c5ccccc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Cc6ccccc6)cc5)(c5ccc(Oc6ccccc6)cc5)CCC4(C)C3CCC12C.CC(F)(F)F.CN.CN.CN.CN.Nc1cc(N)cc(C(=O)OC2CCC(OCOc3ccccc3)CC2)c1.Nc1cc(N)cc(C(=O)OCCc2ccccn2)c1.Nc1cc(N)cc(Oc2ccc(Nc3ccc(Nc4ccc(Nc5ccccc5)cc4)cc3)cc2)c1.Nc1cc(N)cc(Oc2ccc(Nc3ccc(Nc4ccccc4)cc3)cc2)c1
• InChI: InChI=1S/C52H66O.C43H60O3.C30H27N5O.C24H22N4O.C20H24N2O4.C14H15N3O2.C2H3F3.4CH5N/c1-37(2)13-12-14-38(3)47-29-30-48-46-28-25-43-36-52(34-33-50(43,4)49(46)31-32-51(47,48)5,41-21-19-40(20-22-41)35-39-15-8-6-9-16-39)42-23-26-45(27-24-42)53-44-17-10-7-11-18-44;1-28(2)15-14-16-29(3)34-21-22-35-32-27-33(40(45)46-31-19-12-9-13-20-31)39-41(4,5)37(38(44)30-17-10-8-11-18-30)24-26-43(39,7)36(32)23-25-42(34,35)6;31-21-18-22(32)20-30(19-21)36-29-16-14-28(15-17-29)35-27-12-10-26(11-13-27)34-25-8-6-24(7-9-25)33-23-4-2-1-3-5-23;25-17-14-18(26)16-24(15-17)29-23-12-10-22(11-13-23)28-21-8-6-20(7-9-21)27-19-4-2-1-3-5-19;21-15-10-14(11-16(22)12-15)20(23)26-19-8-6-18(7-9-19)25-13-24-17-4-2-1-3-5-17;15-11-7-10(8-12(16)9-11)14(18)19-6-4-13-3-1-2-5-17-13;1-2(3,4)5;4*1-2/h6-11,15-24,26-27,37-38,43,46-49H,12-14,25,28-36H2,1-5H3;8-13,17-20,28-29,32-37,39H,14-16,21-27H2,1-7H3;1-20,33-35H,31-32H2;1-16,27-28H,25-26H2;1-5,10-12,18-19H,6-9,13,21-22H2;1-3,5,7-9H,4,6,15-16H2;1H3;4*2H2,1H3
• InChIKey: LGNIUESFKFIQOV-UHFFFAOYSA-N
• XLogP: 44.44
• TPSA: 527.40 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3010.08
LogP ≤ 5	44.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane?

The IUPAC name of 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane (CID 159344317) is 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane.

What is the SMILES notation for 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane?

The canonical SMILES for 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane is CC(C)CCCC(C)C1CCC2C3CC(C(=O)Oc4ccccc4)C4C(C)(C)C(C(=O)c5ccccc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Cc6ccccc6)cc5)(c5ccc(Oc6ccccc6)cc5)CCC4(C)C3CCC12C.CC(F)(F)F.CN.CN.CN.CN.Nc1cc(N)cc(C(=O)OC2CCC(OCOc3ccccc3)CC2)c1.Nc1cc(N)cc(C(=O)OCCc2ccccn2)c1.Nc1cc(N)cc(Oc2ccc(Nc3ccc(Nc4ccc(Nc5ccccc5)cc4)cc3)cc2)c1.Nc1cc(N)cc(Oc2ccc(Nc3ccc(Nc4ccccc4)cc3)cc2)c1.

What is the InChIKey of 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane?

The InChIKey is LGNIUESFKFIQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66O.C43H60O3.C30H27N5O.C24H22N4O.C20H24N2O4.C14H15N3O2.C2H3F3.4CH5N/c1-37(2)13-12-14-38(3)47-29-30-48-46-28-25-43-36-52(34-33-50(43,4)49(46)31-32-51(47,48)5,41-21-19-40(20-22-41)35-39-15-8-6-9-16-39)42-23-26-45(27-24-42)53-44-17-10-7-11-18-44;1-28(2)15-14-16-29(3)34-21-22-35-32-27-33(40(45)46-31-19-12-9-13-20-31)39-41(4,5)37(38(44)30-17-10-8-11-18-30)24-26-43(39,7)36(32)23-25-42(34,35)6;31-21-18-22(32)20-30(19-21)36-29-16-14-28(15-17-29)35-27-12-10-26(11-13-27)34-25-8-6-24(7-9-25)33-23-4-2-1-3-5-23;25-17-14-18(26)16-24(15-17)29-23-12-10-22(11-13-23)28-21-8-6-20(7-9-21)27-19-4-2-1-3-5-19;21-15-10-14(11-16(22)12-15)20(23)26-19-8-6-18(7-9-19)25-13-24-17-4-2-1-3-5-17;15-11-7-10(8-12(16)9-11)14(18)19-6-4-13-3-1-2-5-17-13;1-2(3,4)5;4*1-2/h6-11,15-24,26-27,37-38,43,46-49H,12-14,25,28-36H2,1-5H3;8-13,17-20,28-29,32-37,39H,14-16,21-27H2,1-7H3;1-20,33-35H,31-32H2;1-16,27-28H,25-26H2;1-5,10-12,18-19H,6-9,13,21-22H2;1-3,5,7-9H,4,6,15-16H2;1H3;4*2H2,1H3.

What are the key properties of 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane?

5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane has a molecular weight of 3010.08 g/mol, XLogP of 44.44, 44 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane is sourced from PubChem (CID 159344317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).