4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C95H56N4O2 — CID 146343152

IUPAC4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)cc(-c2ccc3c4ccccc4n4c5ccc(-c6ccc(-c7ccc(-c8cccc(-c9ccc%10c(c9)C9(c%11ccccc%11O%10)c%10ccccc%10-c%10ccccc%109)c8)nn7)c7ccccc67)cc5nc4c3c2)c1
InChIInChI=1S/C95H56N4O2/c1-2-24-67-66(23-1)65(44-45-73(67)85-47-46-84(97-98-85)64-22-18-21-59(52-64)62-42-50-92-83(55-62)95(81-35-13-16-38-90(81)101-92)78-32-10-5-27-71(78)72-28-6-11-33-79(72)95)63-40-48-88-86(56-63)96-93-75-53-60(39-43-68(75)74-29-7-14-36-87(74)99(88)93)57-19-17-20-58(51-57)61-41-49-91-82(54-61)94(80-34-12-15-37-89(80)100-91)76-30-8-3-25-69(76)70-26-4-9-31-77(70)94/h1-56H
InChIKeyAEELMAPBYMSSAJ-UHFFFAOYSA-N
MW1285.52 g/mol
LogP23.68
Rot. Bonds6

About 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 146343152) has the molecular formula C95H56N4O2 and a molecular weight of 1285.52 g/mol. Its IUPAC name is 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID146343152
Molecular FormulaC95H56N4O2
Molecular Weight1285.52 g/mol
Exact Mass1284.44
IUPAC Name4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)cc(-c2ccc3c4ccccc4n4c5ccc(-c6ccc(-c7ccc(-c8cccc(-c9ccc%10c(c9)C9(c%11ccccc%11O%10)c%10ccccc%10-c%10ccccc%109)c8)nn7)c7ccccc67)cc5nc4c3c2)c1
InChIInChI=1S/C95H56N4O2/c1-2-24-67-66(23-1)65(44-45-73(67)85-47-46-84(97-98-85)64-22-18-21-59(52-64)62-42-50-92-83(55-62)95(81-35-13-16-38-90(81)101-92)78-32-10-5-27-71(78)72-28-6-11-33-79(72)95)63-40-48-88-86(56-63)96-93-75-53-60(39-43-68(75)74-29-7-14-36-87(74)99(88)93)57-19-17-20-58(51-57)61-41-49-91-82(54-61)94(80-34-12-15-37-89(80)100-91)76-30-8-3-25-69(76)70-26-4-9-31-77(70)94/h1-56H
InChIKeyAEELMAPBYMSSAJ-UHFFFAOYSA-N
XLogP23.68
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.52
LogP ≤ 523.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 146343152) is 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is c1cc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)cc(-c2ccc3c4ccccc4n4c5ccc(-c6ccc(-c7ccc(-c8cccc(-c9ccc%10c(c9)C9(c%11ccccc%11O%10)c%10ccccc%10-c%10ccccc%109)c8)nn7)c7ccccc67)cc5nc4c3c2)c1.
What is the InChIKey of 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is AEELMAPBYMSSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H56N4O2/c1-2-24-67-66(23-1)65(44-45-73(67)85-47-46-84(97-98-85)64-22-18-21-59(52-64)62-42-50-92-83(55-62)95(81-35-13-16-38-90(81)101-92)78-32-10-5-27-71(78)72-28-6-11-33-79(72)95)63-40-48-88-86(56-63)96-93-75-53-60(39-43-68(75)74-29-7-14-36-87(74)99(88)93)57-19-17-20-58(51-57)61-41-49-91-82(54-61)94(80-34-12-15-37-89(80)100-91)76-30-8-3-25-69(76)70-26-4-9-31-77(70)94/h1-56H.
What are the key properties of 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 1285.52 g/mol, XLogP of 23.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 146343152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).