5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

C151H100N4O8P2S2 — CID 164983559

About 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (PubChem CID 164983559) has the molecular formula C151H100N4O8P2S2 and a molecular weight of 2224.56 g/mol. Its IUPAC name is 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• PubChem CID: 164983559
• Molecular Formula: C151H100N4O8P2S2
• Molecular Weight: 2224.56 g/mol
• Exact Mass: 2222.65
• IUPAC Name: 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• SMILES: CC1(C)c2ccccc2P(c2ccccc2)c2cc3c(=O)c4cccc5c(=O)c6ccccc6n(c3cc21)c54.CC1(C)c2ccccc2P(c2ccccc2)c2cc3c(cc21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.Cc1cccc(C)c1-c1cc2c(=O)c3ccccc3n3c4ccc5c(c4c(=O)c(c1)c23)C(C)(c1ccccc1)c1ccccc1S5.O=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1S4
• InChI: InChI=1S/C42H29NO2S.C39H23NO2S.2C35H24NO2P/c1-24-12-11-13-25(2)36(24)26-22-29-39-30(23-26)41(45)37-33(43(39)32-18-9-7-16-28(32)40(29)44)20-21-35-38(37)42(3,27-14-5-4-6-15-27)31-17-8-10-19-34(31)46-35;41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-35(2)26-16-7-9-18-30(26)39(21-11-4-3-5-12-21)31-19-25-29(20-27(31)35)36-28-17-8-6-13-22(28)33(37)23-14-10-15-24(32(23)36)34(25)38;1-35(2)26-16-7-9-18-30(26)39(21-11-4-3-5-12-21)31-20-29-25(19-27(31)35)34(38)24-15-10-14-23-32(24)36(29)28-17-8-6-13-22(28)33(23)37/h4-23H,1-3H3;1-23H;2*3-20H,1-2H3
• InChIKey: FVICCZPKHRFMDK-UHFFFAOYSA-N
• XLogP: 29.97
• TPSA: 154.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.56
LogP ≤ 5	29.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The IUPAC name of 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (CID 164983559) is 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

What is the SMILES notation for 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The canonical SMILES for 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is CC1(C)c2ccccc2P(c2ccccc2)c2cc3c(=O)c4cccc5c(=O)c6ccccc6n(c3cc21)c54.CC1(C)c2ccccc2P(c2ccccc2)c2cc3c(cc21)c(=O)c1cccc2c(=O)c4ccccc4n3c21.Cc1cccc(C)c1-c1cc2c(=O)c3ccccc3n3c4ccc5c(c4c(=O)c(c1)c23)C(C)(c1ccccc1)c1ccccc1S5.O=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1S4.

What is the InChIKey of 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The InChIKey is FVICCZPKHRFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NO2S.C39H23NO2S.2C35H24NO2P/c1-24-12-11-13-25(2)36(24)26-22-29-39-30(23-26)41(45)37-33(43(39)32-18-9-7-16-28(32)40(29)44)20-21-35-38(37)42(3,27-14-5-4-6-15-27)31-17-8-10-19-34(31)46-35;41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-35(2)26-16-7-9-18-30(26)39(21-11-4-3-5-12-21)31-19-25-29(20-27(31)35)36-28-17-8-6-13-22(28)33(37)23-14-10-15-24(32(23)36)34(25)38;1-35(2)26-16-7-9-18-30(26)39(21-11-4-3-5-12-21)31-20-29-25(19-27(31)35)34(38)24-15-10-14-23-32(24)36(29)28-17-8-6-13-22(28)33(23)37/h4-23H,1-3H3;1-23H;2*3-20H,1-2H3.

What are the key properties of 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione has a molecular weight of 2224.56 g/mol, XLogP of 29.97, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is sourced from PubChem (CID 164983559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).