2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C57H30N6S2 — CID 164839322

IUPAC2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)cc1cccc3c4cccc5c6c(-c7ccc(-c8nc(-c9ncc%10sc%11ccccc%11c%10n9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cccc6n(c45)c2c13
InChIInChI=1S/C57H30N6S2/c1-2-13-36-33(11-1)29-34-12-7-17-37-38-18-8-19-41-49-35(16-9-21-43(49)63(52(38)41)53(36)48(34)37)31-25-27-32(28-26-31)54-60-55(42-20-10-24-46-50(42)39-14-3-5-22-44(39)64-46)62-57(61-54)56-58-30-47-51(59-56)40-15-4-6-23-45(40)65-47/h1-30H
InChIKeySCYDFVIQDZSOPE-UHFFFAOYSA-N
MW863.04 g/mol
LogP15.52
Rot. Bonds4

About 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164839322) has the molecular formula C57H30N6S2 and a molecular weight of 863.04 g/mol. Its IUPAC name is 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164839322
Molecular FormulaC57H30N6S2
Molecular Weight863.04 g/mol
Exact Mass862.20
IUPAC Name2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)cc1cccc3c4cccc5c6c(-c7ccc(-c8nc(-c9ncc%10sc%11ccccc%11c%10n9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cccc6n(c45)c2c13
InChIInChI=1S/C57H30N6S2/c1-2-13-36-33(11-1)29-34-12-7-17-37-38-18-8-19-41-49-35(16-9-21-43(49)63(52(38)41)53(36)48(34)37)31-25-27-32(28-26-31)54-60-55(42-20-10-24-46-50(42)39-14-3-5-22-44(39)64-46)62-57(61-54)56-58-30-47-51(59-56)40-15-4-6-23-45(40)65-47/h1-30H
InChIKeySCYDFVIQDZSOPE-UHFFFAOYSA-N
XLogP15.52
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.04
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
9-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050202
9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050277
2-dibenzothiophen-1-yl-4-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167410681
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 164839322) is 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)cc1cccc3c4cccc5c6c(-c7ccc(-c8nc(-c9ncc%10sc%11ccccc%11c%10n9)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)cc7)cccc6n(c45)c2c13.
What is the InChIKey of 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SCYDFVIQDZSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N6S2/c1-2-13-36-33(11-1)29-34-12-7-17-37-38-18-8-19-41-49-35(16-9-21-43(49)63(52(38)41)53(36)48(34)37)31-25-27-32(28-26-31)54-60-55(42-20-10-24-46-50(42)39-14-3-5-22-44(39)64-46)62-57(61-54)56-58-30-47-51(59-56)40-15-4-6-23-45(40)65-47/h1-30H.
What are the key properties of 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 863.04 g/mol, XLogP of 15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-azaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(26),3,5,7,9,11,13(27),14,16,18,20,22,24-tridecaen-7-yl)phenyl]-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).