magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide

C189H156BrCl4MgN9OP4S5 — CID 158448686

About magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide

magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide (PubChem CID 158448686) has the molecular formula C189H156BrCl4MgN9OP4S5 and a molecular weight of 3101.65 g/mol. Its IUPAC name is magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide.

Molecular Properties

• Compound Name: magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide
• PubChem CID: 158448686
• Molecular Formula: C189H156BrCl4MgN9OP4S5
• Molecular Weight: 3101.65 g/mol
• Exact Mass: 3095.79
• IUPAC Name: magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide
• SMILES: C.C.C.C.C.C.C.C.C.C1CCOC1.ClP1Nc2c(c3ccccc3c3c2sc2ccccc23)-c2c1ccc1ccccc21.ClPCl.Nc1c(-c2cccc3ccccc23)c2ccccc2c2c1sc1ccccc12.Nc1c(-c2cccc3ccccc23)c2ccccc2c2c1sc1ccccc12.[2H]c1ccccc1-c1nc(Cl)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4c3sc3ccccc34)-c3c(ccc4ccccc34)P2c2ccccc2)nc2ccccc12.[Br-].[Mg+2].[c-]1ccccc1.c1ccc(P2Nc3c(c4ccccc4c4c3sc3ccccc34)-c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C46H28N3PS.C32H20NPS.C26H15ClNPS.2C26H17NS.C14H9ClN2.C6H5.C4H8O.9CH4.BrH.Cl2HP.Mg/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)49-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)50(49)31-18-5-2-6-19-31;1-2-11-21(12-3-1)34-26-19-18-20-10-4-5-13-22(20)29(26)30-24-15-7-6-14-23(24)28-25-16-8-9-17-27(25)35-32(28)31(30)33-34;27-29-20-14-13-15-7-1-2-8-16(15)23(20)24-18-10-4-3-9-17(18)22-19-11-5-6-12-21(19)30-26(22)25(24)28-29;2*27-25-23(18-14-7-9-16-8-1-2-10-17(16)18)19-11-3-4-12-20(19)24-21-13-5-6-15-22(21)28-26(24)25;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;;;;;;;;1-3-2;/h1-28H;1-19,33H;1-14,28H;2*1-15H,27H2;1-9H;1-5H;1-4H2;9*1H4;1H;3H;/q;;;;;;-1;;;;;;;;;;;;;+2/p-1/i16D;;;;;6D
• InChIKey: FVHNKWMRCFFNPE-XUIKLIDRSA-M
• XLogP: 55.34
• TPSA: 140.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.65
LogP ≤ 5	55.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide?

The IUPAC name of magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide (CID 158448686) is magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide.

What is the SMILES notation for magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide?

The canonical SMILES for magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide is C.C.C.C.C.C.C.C.C.C1CCOC1.ClP1Nc2c(c3ccccc3c3c2sc2ccccc23)-c2c1ccc1ccccc21.ClPCl.Nc1c(-c2cccc3ccccc23)c2ccccc2c2c1sc1ccccc12.Nc1c(-c2cccc3ccccc23)c2ccccc2c2c1sc1ccccc12.[2H]c1ccccc1-c1nc(Cl)nc2ccccc12.[2H]c1ccccc1-c1nc(N2c3c(c4ccccc4c4c3sc3ccccc34)-c3c(ccc4ccccc34)P2c2ccccc2)nc2ccccc12.[Br-].[Mg+2].[c-]1ccccc1.c1ccc(P2Nc3c(c4ccccc4c4c3sc3ccccc34)-c3c2ccc2ccccc32)cc1.

What is the InChIKey of magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide?

The InChIKey is FVHNKWMRCFFNPE-XUIKLIDRSA-M. The full InChI is InChI=1S/C46H28N3PS.C32H20NPS.C26H15ClNPS.2C26H17NS.C14H9ClN2.C6H5.C4H8O.9CH4.BrH.Cl2HP.Mg/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)49-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)50(49)31-18-5-2-6-19-31;1-2-11-21(12-3-1)34-26-19-18-20-10-4-5-13-22(20)29(26)30-24-15-7-6-14-23(24)28-25-16-8-9-17-27(25)35-32(28)31(30)33-34;27-29-20-14-13-15-7-1-2-8-16(15)23(20)24-18-10-4-3-9-17(18)22-19-11-5-6-12-21(19)30-26(22)25(24)28-29;2*27-25-23(18-14-7-9-16-8-1-2-10-17(16)18)19-11-3-4-12-20(19)24-21-13-5-6-15-22(21)28-26(24)25;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;;;;;;;;1-3-2;/h1-28H;1-19,33H;1-14,28H;2*1-15H,27H2;1-9H;1-5H;1-4H2;9*1H4;1H;3H;/q;;;;;;-1;;;;;;;;;;;;;+2/p-1/i16D;;;;;6D;;;;;;;;;;;;;;.

What are the key properties of magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide?

magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide has a molecular weight of 3101.65 g/mol, XLogP of 55.34, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;benzene;2-chloro-4-(2-deuteriophenyl)quinazoline;28-chloro-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;dichlorophosphane;methane;bis(5-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-6-amine);oxolane;28-phenyl-3-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;bromide is sourced from PubChem (CID 158448686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).