8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one

C175H122BN11O6S5 — CID 164979391

About 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one

8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one (PubChem CID 164979391) has the molecular formula C175H122BN11O6S5 and a molecular weight of 2646.12 g/mol. Its IUPAC name is 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one.

Molecular Properties

• Compound Name: 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one
• PubChem CID: 164979391
• Molecular Formula: C175H122BN11O6S5
• Molecular Weight: 2646.12 g/mol
• Exact Mass: 2643.83
• IUPAC Name: 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)c(=O)c2cccc3c(=S)c5ccccc5n4c23)c(C(C)C)c1.O=S1c2ccccc2N2c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc3S(=O)c3cncc1c32.O=c1c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc2n2c3c(cncc13)S(=O)c1ccccc1-2.O=c1c2ccccc2n2c3cccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cccc6ccccc56)cc4)c3c(=S)c3cncc1c32
• InChI: InChI=1S/C51H31N3OS.C47H41BN2OS.C42H27N3O2S.C35H23N3O2S2/c55-50-42-16-5-6-19-45(42)54-47-21-9-20-46(48(47)51(56)44-31-52-30-43(50)49(44)54)53(36-26-22-34(23-27-36)40-17-7-12-32-10-1-3-14-38(32)40)37-28-24-35(25-29-37)41-18-8-13-33-11-2-4-15-39(33)41;1-27(2)30-23-35(28(3)4)44(36(24-30)29(5)6)48-38-20-11-13-22-41(38)49(31-15-8-7-9-16-31)43-26-42-37(25-39(43)48)46(51)33-18-14-19-34-45(33)50(42)40-21-12-10-17-32(40)47(34)52;46-42-35-25-34(23-24-37(35)45-38-13-7-8-14-39(38)48(47)40-27-43-26-36(42)41(40)45)44(32-19-15-30(16-20-32)28-9-3-1-4-10-28)33-21-17-31(18-22-33)29-11-5-2-6-12-29;39-41-31-14-8-7-13-29(31)38-30-21-28(19-20-32(30)42(40)34-23-36-22-33(41)35(34)38)37(26-11-5-2-6-12-26)27-17-15-25(16-18-27)24-9-3-1-4-10-24/h1-31H;7-29H,1-6H3;1-27H;1-23H
• InChIKey: FGGYCSUJRAXHPU-UHFFFAOYSA-N
• XLogP: 42.50
• TPSA: 171.04 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.12
LogP ≤ 5	42.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one?

The IUPAC name of 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one (CID 164979391) is 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one.

What is the SMILES notation for 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one?

The canonical SMILES for 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one is CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)c(=O)c2cccc3c(=S)c5ccccc5n4c23)c(C(C)C)c1.O=S1c2ccccc2N2c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc3S(=O)c3cncc1c32.O=c1c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)ccc2n2c3c(cncc13)S(=O)c1ccccc1-2.O=c1c2ccccc2n2c3cccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cccc6ccccc56)cc4)c3c(=S)c3cncc1c32.

What is the InChIKey of 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one?

The InChIKey is FGGYCSUJRAXHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS.C47H41BN2OS.C42H27N3O2S.C35H23N3O2S2/c55-50-42-16-5-6-19-45(42)54-47-21-9-20-46(48(47)51(56)44-31-52-30-43(50)49(44)54)53(36-26-22-34(23-27-36)40-17-7-12-32-10-1-3-14-38(32)40)37-28-24-35(25-29-37)41-18-8-13-33-11-2-4-15-39(33)41;1-27(2)30-23-35(28(3)4)44(36(24-30)29(5)6)48-38-20-11-13-22-41(38)49(31-15-8-7-9-16-31)43-26-42-37(25-39(43)48)46(51)33-18-14-19-34-45(33)50(42)40-21-12-10-17-32(40)47(34)52;46-42-35-25-34(23-24-37(35)45-38-13-7-8-14-39(38)48(47)40-27-43-26-36(42)41(40)45)44(32-19-15-30(16-20-32)28-9-3-1-4-10-28)33-21-17-31(18-22-33)29-11-5-2-6-12-29;39-41-31-14-8-7-13-29(31)38-30-21-28(19-20-32(30)42(40)34-23-36-22-33(41)35(34)38)37(26-11-5-2-6-12-26)27-17-15-25(16-18-27)24-9-3-1-4-10-24/h1-31H;7-29H,1-6H3;1-27H;1-23H.

What are the key properties of 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one?

8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one has a molecular weight of 2646.12 g/mol, XLogP of 42.50, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dioxo-N-phenyl-N-(4-phenylphenyl)-8λ4,14λ4-dithia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine;16-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)-14-sulfanylidene-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-one;8-oxo-17-(4-phenyl-N-(4-phenylphenyl)anilino)-8λ4-thia-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-14-one;5-phenyl-22-sulfanylidene-12-[2,4,6-tri(propan-2-yl)phenyl]-1,5-diaza-12-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaen-16-one is sourced from PubChem (CID 164979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).