21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C78H48N8S — CID 146213154

IUPAC21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4N(c4ccc5ccc6c(N7c8ccccc8N(c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c8cc9c(cc87)sc7ccccc79)ccc7ccc4c5c76)c4ccccc43)n2)cc1
InChIInChI=1S/C78H48N8S/c1-5-21-49(22-6-1)59-46-60(50-23-7-2-8-24-50)80-77(79-59)85-68-33-17-14-30-65(68)83(66-31-15-18-34-69(66)85)63-43-39-53-38-42-57-64(44-40-54-37-41-56(63)75(53)76(54)57)84-67-32-16-19-35-70(67)86(71-45-58-55-29-13-20-36-73(55)87-74(58)48-72(71)84)78-81-61(51-25-9-3-10-26-51)47-62(82-78)52-27-11-4-12-28-52/h1-48H
InChIKeyVEHNFZZPPLUXBG-UHFFFAOYSA-N
MW1129.37 g/mol
LogP21.71
Rot. Bonds8

About 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 146213154) has the molecular formula C78H48N8S and a molecular weight of 1129.37 g/mol. Its IUPAC name is 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID146213154
Molecular FormulaC78H48N8S
Molecular Weight1129.37 g/mol
Exact Mass1128.37
IUPAC Name21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4N(c4ccc5ccc6c(N7c8ccccc8N(c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c8cc9c(cc87)sc7ccccc79)ccc7ccc4c5c76)c4ccccc43)n2)cc1
InChIInChI=1S/C78H48N8S/c1-5-21-49(22-6-1)59-46-60(50-23-7-2-8-24-50)80-77(79-59)85-68-33-17-14-30-65(68)83(66-31-15-18-34-69(66)85)63-43-39-53-38-42-57-64(44-40-54-37-41-56(63)75(53)76(54)57)84-67-32-16-19-35-70(67)86(71-45-58-55-29-13-20-36-73(55)87-74(58)48-72(71)84)78-81-61(51-25-9-3-10-26-51)47-62(82-78)52-27-11-4-12-28-52/h1-48H
InChIKeyVEHNFZZPPLUXBG-UHFFFAOYSA-N
XLogP21.71
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.37
LogP ≤ 521.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 146213154) is 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4N(c4ccc5ccc6c(N7c8ccccc8N(c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c8cc9c(cc87)sc7ccccc79)ccc7ccc4c5c76)c4ccccc43)n2)cc1.
What is the InChIKey of 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is VEHNFZZPPLUXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N8S/c1-5-21-49(22-6-1)59-46-60(50-23-7-2-8-24-50)80-77(79-59)85-68-33-17-14-30-65(68)83(66-31-15-18-34-69(66)85)63-43-39-53-38-42-57-64(44-40-54-37-41-56(63)75(53)76(54)57)84-67-32-16-19-35-70(67)86(71-45-58-55-29-13-20-36-73(55)87-74(58)48-72(71)84)78-81-61(51-25-9-3-10-26-51)47-62(82-78)52-27-11-4-12-28-52/h1-48H.
What are the key properties of 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 1129.37 g/mol, XLogP of 21.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4,6-diphenylpyrimidin-2-yl)-14-[6-[10-(4,6-diphenylpyrimidin-2-yl)phenazin-5-yl]pyren-1-yl]-10-thia-14,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 146213154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).