13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

C54H42N2S — CID 177087031

IUPAC13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)c2ccc1n3-c1ccccc1
InChIInChI=1S/C54H42N2S/c1-53(2)29-30-54(3,4)42-32-46-40(31-41(42)53)51-44(56(46)35-14-6-5-7-15-35)27-28-45-52(51)50-38-16-9-8-13-33(38)23-26-43(50)55(45)36-24-21-34(22-25-36)37-18-12-20-48-49(37)39-17-10-11-19-47(39)57-48/h5-28,31-32H,29-30H2,1-4H3
InChIKeyHYOYFRGPTACZJX-UHFFFAOYSA-N
MW751.01 g/mol
LogP15.42
Rot. Bonds3

About 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (PubChem CID 177087031) has the molecular formula C54H42N2S and a molecular weight of 751.01 g/mol. Its IUPAC name is 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

Molecular Properties

Compound Name13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
PubChem CID177087031
Molecular FormulaC54H42N2S
Molecular Weight751.01 g/mol
Exact Mass750.31
IUPAC Name13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)c2ccc1n3-c1ccccc1
InChIInChI=1S/C54H42N2S/c1-53(2)29-30-54(3,4)42-32-46-40(31-41(42)53)51-44(56(46)35-14-6-5-7-15-35)27-28-45-52(51)50-38-16-9-8-13-33(38)23-26-43(50)55(45)36-24-21-34(22-25-36)37-18-12-20-48-49(37)39-17-10-11-19-47(39)57-48/h5-28,31-32H,29-30H2,1-4H3
InChIKeyHYOYFRGPTACZJX-UHFFFAOYSA-N
XLogP15.42
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene with MolForge

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Related Compounds

21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
14-dibenzothiophen-2-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177087168
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086995
22,22,25,25-tetramethyl-18-phenyl-13-triphenylen-2-yl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086547
21,21,24,24-tetramethyl-28-naphthalen-1-yl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087126
21,21,24,24-tetramethyl-14-phenyl-28-(9-phenylcarbazol-3-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086735
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
13-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177087237
22,22,25,25-tetramethyl-13-phenyl-18-[4-(4-phenylphenyl)quinazolin-2-yl]-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086974

Frequently Asked Questions

What is the IUPAC name of 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The IUPAC name of 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (CID 177087031) is 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.
What is the SMILES notation for 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The canonical SMILES for 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)c2ccc1n3-c1ccccc1.
What is the InChIKey of 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The InChIKey is HYOYFRGPTACZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2S/c1-53(2)29-30-54(3,4)42-32-46-40(31-41(42)53)51-44(56(46)35-14-6-5-7-15-35)27-28-45-52(51)50-38-16-9-8-13-33(38)23-26-43(50)55(45)36-24-21-34(22-25-36)37-18-12-20-48-49(37)39-17-10-11-19-47(39)57-48/h5-28,31-32H,29-30H2,1-4H3.
What are the key properties of 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-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 13-(4-dibenzothiophen-1-ylphenyl)-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is sourced from PubChem (CID 177087031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).