9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

C60H36N4S — CID 118331056

IUPAC9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1
InChIInChI=1S/C60H36N4S/c1-3-15-37(16-4-1)51-35-52(38-17-5-2-6-18-38)62-60(61-51)40-19-13-20-42(31-40)63-54-30-29-39(43-25-14-26-48-47-24-10-12-28-58(47)65-59(43)48)32-49(54)50-33-41-34-56-46-23-8-7-21-44(46)45-22-9-11-27-53(45)64(56)55(41)36-57(50)63/h1-36H
InChIKeyMXMYGFPFQLVNMM-UHFFFAOYSA-N
MW845.04 g/mol
LogP16.32
Rot. Bonds5

About 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331056) has the molecular formula C60H36N4S and a molecular weight of 845.04 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
PubChem CID118331056
Molecular FormulaC60H36N4S
Molecular Weight845.04 g/mol
Exact Mass844.27
IUPAC Name9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1
InChIInChI=1S/C60H36N4S/c1-3-15-37(16-4-1)51-35-52(38-17-5-2-6-18-38)62-60(61-51)40-19-13-20-42(31-40)63-54-30-29-39(43-25-14-26-48-47-24-10-12-28-58(47)65-59(43)48)32-49(54)50-33-41-34-56-46-23-8-7-21-44(46)45-22-9-11-27-53(45)64(56)55(41)36-57(50)63/h1-36H
InChIKeyMXMYGFPFQLVNMM-UHFFFAOYSA-N
XLogP16.32
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 144906773
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-pyridin-3-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331051
3-dibenzothiophen-4-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 158682512
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331077
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-(3-dibenzothiophen-4-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937295
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160929281

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (CID 118331056) is 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6cccc7c6sc6ccccc67)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1.
What is the InChIKey of 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is MXMYGFPFQLVNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4S/c1-3-15-37(16-4-1)51-35-52(38-17-5-2-6-18-38)62-60(61-51)40-19-13-20-42(31-40)63-54-30-29-39(43-25-14-26-48-47-24-10-12-28-58(47)65-59(43)48)32-49(54)50-33-41-34-56-46-23-8-7-21-44(46)45-22-9-11-27-53(45)64(56)55(41)36-57(50)63/h1-36H.
What are the key properties of 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 845.04 g/mol, XLogP of 16.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).