5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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

C91H55N7OS2 — CID 146494364

IUPAC5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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
SMILESc1ccc(-c2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccc(N(c5ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc5)c5cccc7c5sc5ccccc57)cc46)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C91H55N7OS2/c1-5-20-56(21-6-1)79-55-80(93-88(92-79)58-22-7-2-8-23-58)57-36-40-62(41-37-57)97(65-46-49-86-78(52-65)71-31-16-17-34-84(71)100-86)64-44-47-69-73(50-64)67-28-13-14-29-68(67)74-53-77-76-51-66(45-48-82(76)99-83(77)54-75(69)74)98(81-33-19-32-72-70-30-15-18-35-85(70)101-87(72)81)63-42-38-61(39-43-63)91-95-89(59-24-9-3-10-25-59)94-90(96-91)60-26-11-4-12-27-60/h1-55H
InChIKeyIYYCDORDTGDWNC-UHFFFAOYSA-N
MW1326.62 g/mol
LogP25.70
Rot. Bonds12

About 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 146494364) has the molecular formula C91H55N7OS2 and a molecular weight of 1326.62 g/mol. Its IUPAC name is 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 CID146494364
Molecular FormulaC91H55N7OS2
Molecular Weight1326.62 g/mol
Exact Mass1325.39
IUPAC Name5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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
SMILESc1ccc(-c2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccc(N(c5ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc5)c5cccc7c5sc5ccccc57)cc46)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C91H55N7OS2/c1-5-20-56(21-6-1)79-55-80(93-88(92-79)58-22-7-2-8-23-58)57-36-40-62(41-37-57)97(65-46-49-86-78(52-65)71-31-16-17-34-84(71)100-86)64-44-47-69-73(50-64)67-28-13-14-29-68(67)74-53-77-76-51-66(45-48-82(76)99-83(77)54-75(69)74)98(81-33-19-32-72-70-30-15-18-35-85(70)101-87(72)81)63-42-38-61(39-43-63)91-95-89(59-24-9-3-10-25-59)94-90(96-91)60-26-11-4-12-27-60/h1-55H
InChIKeyIYYCDORDTGDWNC-UHFFFAOYSA-N
XLogP25.70
TPSA84.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.62
LogP ≤ 525.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-dibenzothiophen-2-yl-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170383494
N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[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-amine
CID 146494552
7-N-dibenzofuran-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N-(4-naphthalen-1-ylphenyl)-2-N-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 167608369
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494521
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159690784
5-N,21-N-bis(4-tert-butyl-2-pyridinyl)-5-N,21-N-di(dibenzofuran-2-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-5,21-diamine;N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine;5-N,21-N-di(dibenzofuran-2-yl)-5-N,21-N-di(dibenzothiophen-2-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-5,21-diamine;5-N,21-N-di(dibenzothiophen-4-yl)-5-N,21-N-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-5,21-diamine;5-N,21-N-di(dibenzothiophen-4-yl)-5-N,21-N-bis(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[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-5,21-diamine
CID 160648573
N,4-di(dibenzothiophen-2-yl)-6-dibenzothiophen-3-yl-N-dibenzothiophen-4-yl-1,3,5-triazin-2-amine
CID 171727040
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-(4-dibenzofuran-4-ylphenyl)-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-2-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-4-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine;N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-4-amine
CID 160591901
N-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 170383559

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 146494364) is 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 c1ccc(-c2cc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccc(N(c5ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc5)c5cccc7c5sc5ccccc57)cc46)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 IYYCDORDTGDWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H55N7OS2/c1-5-20-56(21-6-1)79-55-80(93-88(92-79)58-22-7-2-8-23-58)57-36-40-62(41-37-57)97(65-46-49-86-78(52-65)71-31-16-17-34-84(71)100-86)64-44-47-69-73(50-64)67-28-13-14-29-68(67)74-53-77-76-51-66(45-48-82(76)99-83(77)54-75(69)74)98(81-33-19-32-72-70-30-15-18-35-85(70)101-87(72)81)63-42-38-61(39-43-63)91-95-89(59-24-9-3-10-25-59)94-90(96-91)60-26-11-4-12-27-60/h1-55H.
What are the key properties of 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 1326.62 g/mol, XLogP of 25.70, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[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 146494364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).