4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene

C54H30N2S2 — CID 137294981

IUPAC4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
SMILESc1cnc2c3c(ccc2c1)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-c1c(ccc2cccnc12)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-3
InChIInChI=1S/C54H30N2S2/c1-3-17-47-37(11-1)43-15-5-13-35(53(43)57-47)33-21-25-41-45(29-33)39-23-19-31-9-7-27-55-51(31)49(39)42-26-22-34(30-46(42)40-24-20-32-10-8-28-56-52(32)50(40)41)36-14-6-16-44-38-12-2-4-18-48(38)58-54(36)44/h1-30H/b45-39-,46-40-,49-42+,50-41+
InChIKeyJMHDPNFTGJPKEE-LBDZAXFVSA-N
MW770.98 g/mol
LogP15.83
Rot. Bonds2

About 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene

4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene (PubChem CID 137294981) has the molecular formula C54H30N2S2 and a molecular weight of 770.98 g/mol. Its IUPAC name is 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene.

Molecular Properties

Compound Name4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
PubChem CID137294981
Molecular FormulaC54H30N2S2
Molecular Weight770.98 g/mol
Exact Mass770.19
IUPAC Name4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
SMILESc1cnc2c3c(ccc2c1)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-c1c(ccc2cccnc12)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-3
InChIInChI=1S/C54H30N2S2/c1-3-17-47-37(11-1)43-15-5-13-35(53(43)57-47)33-21-25-41-45(29-33)39-23-19-31-9-7-27-55-51(31)49(39)42-26-22-34(30-46(42)40-24-20-32-10-8-28-56-52(32)50(40)41)36-14-6-16-44-38-12-2-4-18-48(38)58-54(36)44/h1-30H/b45-39-,46-40-,49-42+,50-41+
InChIKeyJMHDPNFTGJPKEE-LBDZAXFVSA-N
XLogP15.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene with MolForge

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Related Compounds

6-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene;9-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;10-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;11-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;12-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene
CID 160799463
11-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene
CID 134428661
11-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;12-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;15-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27-tetradecaene;16-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
CID 159788851
17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene
CID 134428652
10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2,4,6,8(17),9(14),10,12,15,18,20,22,25(30),26,28,31-hexadecaene;4,20-di(carbazol-9-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene;bis(4,20-di(dibenzofuran-2-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene);4,20-di(dibenzofuran-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene;4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 158068936
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
5-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene;6-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24,27-tetradecaene;9-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene;10-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene;11-dibenzofuran-4-yl-22-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene
CID 159439237
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
12-dibenzothiophen-4-yl-22,25-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294930
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 171459979

Frequently Asked Questions

What is the IUPAC name of 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene?
The IUPAC name of 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene (CID 137294981) is 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene.
What is the SMILES notation for 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene?
The canonical SMILES for 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene is c1cnc2c3c(ccc2c1)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-c1c(ccc2cccnc12)-c1cc(-c2cccc4c2sc2ccccc24)ccc1-3.
What is the InChIKey of 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene?
The InChIKey is JMHDPNFTGJPKEE-LBDZAXFVSA-N. The full InChI is InChI=1S/C54H30N2S2/c1-3-17-47-37(11-1)43-15-5-13-35(53(43)57-47)33-21-25-41-45(29-33)39-23-19-31-9-7-27-55-51(31)49(39)42-26-22-34(30-46(42)40-24-20-32-10-8-28-56-52(32)50(40)41)36-14-6-16-44-38-12-2-4-18-48(38)58-54(36)44/h1-30H/b45-39-,46-40-,49-42+,50-41+.
What are the key properties of 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene?
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene has a molecular weight of 770.98 g/mol, XLogP of 15.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene is sourced from PubChem (CID 137294981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).