2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile

C81H45N5O2 — CID 146262683

IUPAC2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6ccccc65)nc4c3n2)cc1-c1cc(-c2ccc3ccc4cccnc4c3n2)cc2c1Oc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C81H45N5O2/c82-46-53-32-31-51(69-37-33-49-29-30-50-34-38-70(85-78(50)77(49)84-69)52-36-40-74-67(44-52)80(65-23-9-11-25-72(65)87-74)61-19-5-1-15-55(61)56-16-2-6-20-62(56)80)42-59(53)60-43-54(71-39-35-48-28-27-47-14-13-41-83-75(47)76(48)86-71)45-68-79(60)88-73-26-12-10-24-66(73)81(68)63-21-7-3-17-57(63)58-18-4-8-22-64(58)81/h1-45H
InChIKeyILGPWTBYRFHPEV-UHFFFAOYSA-N
MW1120.28 g/mol
LogP19.36
Rot. Bonds4

About 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile

2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile (PubChem CID 146262683) has the molecular formula C81H45N5O2 and a molecular weight of 1120.28 g/mol. Its IUPAC name is 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile
PubChem CID146262683
Molecular FormulaC81H45N5O2
Molecular Weight1120.28 g/mol
Exact Mass1119.36
IUPAC Name2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6ccccc65)nc4c3n2)cc1-c1cc(-c2ccc3ccc4cccnc4c3n2)cc2c1Oc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C81H45N5O2/c82-46-53-32-31-51(69-37-33-49-29-30-50-34-38-70(85-78(50)77(49)84-69)52-36-40-74-67(44-52)80(65-23-9-11-25-72(65)87-74)61-19-5-1-15-55(61)56-16-2-6-20-62(56)80)42-59(53)60-43-54(71-39-35-48-28-27-47-14-13-41-83-75(47)76(48)86-71)45-68-79(60)88-73-26-12-10-24-66(73)81(68)63-21-7-3-17-57(63)58-18-4-8-22-64(58)81/h1-45H
InChIKeyILGPWTBYRFHPEV-UHFFFAOYSA-N
XLogP19.36
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.28
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile?
The IUPAC name of 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile (CID 146262683) is 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile.
What is the SMILES notation for 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile?
The canonical SMILES for 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile is N#Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6ccccc65)nc4c3n2)cc1-c1cc(-c2ccc3ccc4cccnc4c3n2)cc2c1Oc1ccccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile?
The InChIKey is ILGPWTBYRFHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H45N5O2/c82-46-53-32-31-51(69-37-33-49-29-30-50-34-38-70(85-78(50)77(49)84-69)52-36-40-74-67(44-52)80(65-23-9-11-25-72(65)87-74)61-19-5-1-15-55(61)56-16-2-6-20-62(56)80)42-59(53)60-43-54(71-39-35-48-28-27-47-14-13-41-83-75(47)76(48)86-71)45-68-79(60)88-73-26-12-10-24-66(73)81(68)63-21-7-3-17-57(63)58-18-4-8-22-64(58)81/h1-45H.
What are the key properties of 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile?
2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile has a molecular weight of 1120.28 g/mol, XLogP of 19.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-(9-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthrolin-2-yl)benzonitrile is sourced from PubChem (CID 146262683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).