tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C191H258N10O14 — CID 159709583

About tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 159709583) has the molecular formula C191H258N10O14 and a molecular weight of 2918.22 g/mol. Its IUPAC name is tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• PubChem CID: 159709583
• Molecular Formula: C191H258N10O14
• Molecular Weight: 2918.22 g/mol
• Exact Mass: 2915.98
• IUPAC Name: tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• SMILES: C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/c5ccc(OCC)c(CO)c5)CCC45CC35CCC12C)C(C)C.CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.CCc1ccc(C(=O)/C=C/c2ccc(Cc3cc(N)cc(N)c3)cc2)cc1.CCc1ccc(C(=O)/C=C/c2ccc(Cc3cc(N)cc(N)c3)cc2)cc1.Nc1cccc(N)c1.Nc1cccc(N)c1.Nc1cccc(N)c1
• InChI: InChI=1S/C43H64O4.C42H62O4.C40H60O4.2C24H24N2O.3C6H8N2/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7;1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6;1-8-43-37-17-11-29(23-30(37)25-41)12-18-38(42)44-32-19-21-39(6)31(24-32)13-14-33-35-16-15-34(40(35,7)22-20-36(33)39)28(5)10-9-27(4)26(2)3;2*1-2-17-7-10-21(11-8-17)24(27)12-9-18-3-5-19(6-4-18)13-20-14-22(25)16-23(26)15-20;3*7-5-2-1-3-6(8)4-5/h13-15,18,25,28,30,33,35-37,44H,4,10-12,16-17,19-24,26-27H2,1-3,5-9H3;11,13-15,18,25,29,32,34-36,43H,9-10,12,16-17,19-24,26-27H2,1-8H3;11-13,17-18,23,26-28,32-36,41H,8-10,14-16,19-22,24-25H2,1-7H3;2*3-12,14-16H,2,13,25-26H2,1H3;3*1-4H,7-8H2/b2*18-14+;18-12+;2*12-9+
• InChIKey: MYQSIFUFXXCOPX-LJUSXUESSA-N
• XLogP: 43.04
• TPSA: 461.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2918.22
LogP ≤ 5	43.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The IUPAC name of tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 159709583) is tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

What is the SMILES notation for tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The canonical SMILES for tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/c5ccc(OCC)c(CO)c5)CCC45CC35CCC12C)C(C)C.CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.CCc1ccc(C(=O)/C=C/c2ccc(Cc3cc(N)cc(N)c3)cc2)cc1.CCc1ccc(C(=O)/C=C/c2ccc(Cc3cc(N)cc(N)c3)cc2)cc1.Nc1cccc(N)c1.Nc1cccc(N)c1.Nc1cccc(N)c1.

What is the InChIKey of tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The InChIKey is MYQSIFUFXXCOPX-LJUSXUESSA-N. The full InChI is InChI=1S/C43H64O4.C42H62O4.C40H60O4.2C24H24N2O.3C6H8N2/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7;1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6;1-8-43-37-17-11-29(23-30(37)25-41)12-18-38(42)44-32-19-21-39(6)31(24-32)13-14-33-35-16-15-34(40(35,7)22-20-36(33)39)28(5)10-9-27(4)26(2)3;2*1-2-17-7-10-21(11-8-17)24(27)12-9-18-3-5-19(6-4-18)13-20-14-22(25)16-23(26)15-20;3*7-5-2-1-3-6(8)4-5/h13-15,18,25,28,30,33,35-37,44H,4,10-12,16-17,19-24,26-27H2,1-3,5-9H3;11,13-15,18,25,29,32,34-36,43H,9-10,12,16-17,19-24,26-27H2,1-8H3;11-13,17-18,23,26-28,32-36,41H,8-10,14-16,19-22,24-25H2,1-7H3;2*3-12,14-16H,2,13,25-26H2,1H3;3*1-4H,7-8H2/b2*18-14+;18-12+;2*12-9+;;;.

What are the key properties of tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 2918.22 g/mol, XLogP of 43.04, 44 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris(benzene-1,3-diamine);bis((E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]-1-(4-ethylphenyl)prop-2-en-1-one);[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 159709583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).