dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate

C75H66N6O6 — CID 59546678

IUPACdimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate
SMILESCCCCCCOc1cc2c(cc1C(=O)OC)C1(c3cc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc31)c1cc(C(=O)OC)c(OCCCCCC)cc1-2
InChIInChI=1S/C75H66N6O6/c1-7-9-11-13-31-86-71-39-55-56-40-72(87-32-14-12-10-8-2)58(74(83)85-6)38-66(56)75(65(55)37-57(71)73(82)84-5)63-35-47(51-21-17-49(33-45(51)3)80-67-23-27-76-41-59(67)60-42-77-28-24-68(60)80)15-19-53(63)54-20-16-48(36-64(54)75)52-22-18-50(34-46(52)4)81-69-25-29-78-43-61(69)62-44-79-30-26-70(62)81/h15-30,33-44H,7-14,31-32H2,1-6H3
InChIKeyKLFONRYIJSSLOM-UHFFFAOYSA-N
MW1147.39 g/mol
LogP17.25
Rot. Bonds18

About dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate

dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate (PubChem CID 59546678) has the molecular formula C75H66N6O6 and a molecular weight of 1147.39 g/mol. Its IUPAC name is dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate
PubChem CID59546678
Molecular FormulaC75H66N6O6
Molecular Weight1147.39 g/mol
Exact Mass1146.50
IUPAC Namedimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate
SMILESCCCCCCOc1cc2c(cc1C(=O)OC)C1(c3cc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc31)c1cc(C(=O)OC)c(OCCCCCC)cc1-2
InChIInChI=1S/C75H66N6O6/c1-7-9-11-13-31-86-71-39-55-56-40-72(87-32-14-12-10-8-2)58(74(83)85-6)38-66(56)75(65(55)37-57(71)73(82)84-5)63-35-47(51-21-17-49(33-45(51)3)80-67-23-27-76-41-59(67)60-42-77-28-24-68(60)80)15-19-53(63)54-20-16-48(36-64(54)75)52-22-18-50(34-46(52)4)81-69-25-29-78-43-61(69)62-44-79-30-26-70(62)81/h15-30,33-44H,7-14,31-32H2,1-6H3
InChIKeyKLFONRYIJSSLOM-UHFFFAOYSA-N
XLogP17.25
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.39
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate?
The IUPAC name of dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate (CID 59546678) is dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate?
The canonical SMILES for dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate is CCCCCCOc1cc2c(cc1C(=O)OC)C1(c3cc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc31)c1cc(C(=O)OC)c(OCCCCCC)cc1-2.
What is the InChIKey of dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate?
The InChIKey is KLFONRYIJSSLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66N6O6/c1-7-9-11-13-31-86-71-39-55-56-40-72(87-32-14-12-10-8-2)58(74(83)85-6)38-66(56)75(65(55)37-57(71)73(82)84-5)63-35-47(51-21-17-49(33-45(51)3)80-67-23-27-76-41-59(67)60-42-77-28-24-68(60)80)15-19-53(63)54-20-16-48(36-64(54)75)52-22-18-50(34-46(52)4)81-69-25-29-78-43-61(69)62-44-79-30-26-70(62)81/h15-30,33-44H,7-14,31-32H2,1-6H3.
What are the key properties of dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate?
dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate has a molecular weight of 1147.39 g/mol, XLogP of 17.25, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,6-dihexoxy-2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9'-spirobi[fluorene]-2,7-dicarboxylate is sourced from PubChem (CID 59546678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).