2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine

C81H68N4O9 — CID 132604177

IUPAC2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4O3)c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc3-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc32)cc1
InChIInChI=1S/C81H68N4O9/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-73-74-46-26-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)50-76(74)81(75(73)49-61)77-51-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)27-47-79(77)94-80-48-28-64(52-78(80)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3
InChIKeyBSBVJQUURRFRGT-UHFFFAOYSA-N
MW1241.45 g/mol
LogP20.10
Rot. Bonds20

About 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine

2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine (PubChem CID 132604177) has the molecular formula C81H68N4O9 and a molecular weight of 1241.45 g/mol. Its IUPAC name is 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine.

Molecular Properties

Compound Name2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine
PubChem CID132604177
Molecular FormulaC81H68N4O9
Molecular Weight1241.45 g/mol
Exact Mass1240.50
IUPAC Name2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4O3)c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc3-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc32)cc1
InChIInChI=1S/C81H68N4O9/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-73-74-46-26-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)50-76(74)81(75(73)49-61)77-51-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)27-47-79(77)94-80-48-28-64(52-78(80)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3
InChIKeyBSBVJQUURRFRGT-UHFFFAOYSA-N
XLogP20.10
TPSA96.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.45
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine?
The IUPAC name of 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine (CID 132604177) is 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine.
What is the SMILES notation for 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine?
The canonical SMILES for 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4O3)c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc3-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc32)cc1.
What is the InChIKey of 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine?
The InChIKey is BSBVJQUURRFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68N4O9/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-73-74-46-26-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)50-76(74)81(75(73)49-61)77-51-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)27-47-79(77)94-80-48-28-64(52-78(80)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3.
What are the key properties of 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine?
2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine has a molecular weight of 1241.45 g/mol, XLogP of 20.10, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)spiro[fluorene-9,9'-xanthene]-2,2',7,7'-tetramine is sourced from PubChem (CID 132604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).