28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene

C54H42N2S — CID 177086594

About 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene

28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene (PubChem CID 177086594) has the molecular formula C54H42N2S and a molecular weight of 751.01 g/mol. Its IUPAC name is 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene.

Molecular Properties

• Compound Name: 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
• PubChem CID: 177086594
• Molecular Formula: C54H42N2S
• Molecular Weight: 751.01 g/mol
• Exact Mass: 750.31
• IUPAC Name: 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4ccccc4)c2c1n3-c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C54H42N2S/c1-53(2)28-29-54(3,4)44-32-46-42(31-43(44)53)50-40-18-9-8-17-39(40)49-41-19-10-12-20-45(41)55(35-14-6-5-7-15-35)51(49)52(50)56(46)36-25-22-33(23-26-36)34-24-27-38-37-16-11-13-21-47(37)57-48(38)30-34/h5-27,30-32H,28-29H2,1-4H3
• InChIKey: LCDPJHAHLBBCKV-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.01
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?

The IUPAC name of 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene (CID 177086594) is 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene.

What is the SMILES notation for 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?

The canonical SMILES for 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4ccccc4)c2c1n3-c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?

The InChIKey is LCDPJHAHLBBCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2S/c1-53(2)28-29-54(3,4)44-32-46-42(31-43(44)53)50-40-18-9-8-17-39(40)49-41-19-10-12-20-45(41)55(35-14-6-5-7-15-35)51(49)52(50)56(46)36-25-22-33(23-26-36)34-24-27-38-37-16-11-13-21-47(37)57-48(38)30-34/h5-27,30-32H,28-29H2,1-4H3.

What are the key properties of 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?

28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene has a molecular weight of 751.01 g/mol, XLogP of 15.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene is sourced from PubChem (CID 177086594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).