5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

C72H40N2O4S — CID 146494248

IUPAC5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccc(N(c8ccc9oc%10ccccc%10c9c8)c8cccc9c8oc8ccccc89)cc7c7ccccc7c6cc5c4c3)c3cccc4c3oc3ccccc34)cc12
InChIInChI=1S/C72H40N2O4S/c1-2-14-46-45(13-1)54-35-41(73(42-28-32-67-57(36-42)50-17-5-7-23-63(50)75-67)61-21-11-19-52-48-15-3-9-25-65(48)77-71(52)61)27-31-47(54)56-40-70-60(39-55(46)56)59-38-44(30-34-69(59)79-70)74(43-29-33-68-58(37-43)51-18-6-8-24-64(51)76-68)62-22-12-20-53-49-16-4-10-26-66(49)78-72(53)62/h1-40H
InChIKeyAYORAEVIUNBGQM-UHFFFAOYSA-N
MW1029.19 g/mol
LogP22.05
Rot. Bonds6

About 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine

5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (PubChem CID 146494248) has the molecular formula C72H40N2O4S and a molecular weight of 1029.19 g/mol. Its IUPAC name is 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.

Molecular Properties

Compound Name5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
PubChem CID146494248
Molecular FormulaC72H40N2O4S
Molecular Weight1029.19 g/mol
Exact Mass1028.27
IUPAC Name5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccc(N(c8ccc9oc%10ccccc%10c9c8)c8cccc9c8oc8ccccc89)cc7c7ccccc7c6cc5c4c3)c3cccc4c3oc3ccccc34)cc12
InChIInChI=1S/C72H40N2O4S/c1-2-14-46-45(13-1)54-35-41(73(42-28-32-67-57(36-42)50-17-5-7-23-63(50)75-67)61-21-11-19-52-48-15-3-9-25-65(48)77-71(52)61)27-31-47(54)56-40-70-60(39-55(46)56)59-38-44(30-34-69(59)79-70)74(43-29-33-68-58(37-43)51-18-6-8-24-64(51)76-68)62-22-12-20-53-49-16-4-10-26-66(49)78-72(53)62/h1-40H
InChIKeyAYORAEVIUNBGQM-UHFFFAOYSA-N
XLogP22.05
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.19
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine with MolForge

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Related Compounds

N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-2-amine
CID 146494426
4-N,6-N-diphenyl-4-N-[8-(N-phenylanilino)dibenzofuran-2-yl]-6-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4,6-diamine
CID 145264520
N-dibenzofuran-3-yl-N-triphenylen-2-yldibenzofuran-4-amine
CID 166845761
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
5-N,19-N-bis[3-(4-butylphenyl)phenyl]-5-N-(8-phenyldibenzofuran-2-yl)-19-N-(8-phenyldibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494505
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
N-(7-chlorodibenzothiophen-2-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 130327193
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-amine
CID 167396373
N-[4-([1]benzofuro[2,3-c]pyridin-3-yl)phenyl]-N-dibenzothiophen-3-yldibenzofuran-4-amine
CID 168737976
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]triphenylen-2-amine
CID 157196864

Frequently Asked Questions

What is the IUPAC name of 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The IUPAC name of 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine (CID 146494248) is 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine.
What is the SMILES notation for 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The canonical SMILES for 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is c1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccc(N(c8ccc9oc%10ccccc%10c9c8)c8cccc9c8oc8ccccc89)cc7c7ccccc7c6cc5c4c3)c3cccc4c3oc3ccccc34)cc12.
What is the InChIKey of 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
The InChIKey is AYORAEVIUNBGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N2O4S/c1-2-14-46-45(13-1)54-35-41(73(42-28-32-67-57(36-42)50-17-5-7-23-63(50)75-67)61-21-11-19-52-48-15-3-9-25-65(48)77-71(52)61)27-31-47(54)56-40-70-60(39-55(46)56)59-38-44(30-34-69(59)79-70)74(43-29-33-68-58(37-43)51-18-6-8-24-64(51)76-68)62-22-12-20-53-49-16-4-10-26-66(49)78-72(53)62/h1-40H.
What are the key properties of 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine?
5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine has a molecular weight of 1029.19 g/mol, XLogP of 22.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine is sourced from PubChem (CID 146494248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).