5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile

C112H63N5O3 — CID 137388462

IUPAC5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cccc32)ccc1-c1cccc2c1Oc1ccccc1C21c2ccccc2-c2c(-c3ccnc4c3ccc3ccc(-c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)nc34)cccc21
InChIInChI=1S/C112H63N5O3/c113-64-68-63-67(71-33-20-46-91-101(71)79-30-5-10-41-86(79)111(91)90-45-14-18-54-100(90)120-108-83(38-24-50-95(108)111)109-116-96-51-15-7-32-81(96)104(117-109)76-35-19-26-65-25-1-2-27-69(65)76)56-58-70(68)78-36-22-48-93-106(78)118-99-53-17-13-44-89(99)112(93)87-42-11-6-31-80(87)102-75(34-21-47-92(102)112)72-61-62-114-105-77(72)59-55-66-57-60-97(115-103(66)105)82-37-23-49-94-107(82)119-98-52-16-12-43-88(98)110(94)84-39-8-3-28-73(84)74-29-4-9-40-85(74)110/h1-63H
InChIKeyDSGYZCFDRSCMII-UHFFFAOYSA-N
MW1526.77 g/mol
LogP27.16
Rot. Bonds6

About 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile

5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile (PubChem CID 137388462) has the molecular formula C112H63N5O3 and a molecular weight of 1526.77 g/mol. Its IUPAC name is 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile.

Molecular Properties

Compound Name5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
PubChem CID137388462
Molecular FormulaC112H63N5O3
Molecular Weight1526.77 g/mol
Exact Mass1525.49
IUPAC Name5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cccc32)ccc1-c1cccc2c1Oc1ccccc1C21c2ccccc2-c2c(-c3ccnc4c3ccc3ccc(-c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)nc34)cccc21
InChIInChI=1S/C112H63N5O3/c113-64-68-63-67(71-33-20-46-91-101(71)79-30-5-10-41-86(79)111(91)90-45-14-18-54-100(90)120-108-83(38-24-50-95(108)111)109-116-96-51-15-7-32-81(96)104(117-109)76-35-19-26-65-25-1-2-27-69(65)76)56-58-70(68)78-36-22-48-93-106(78)118-99-53-17-13-44-89(99)112(93)87-42-11-6-31-80(87)102-75(34-21-47-92(102)112)72-61-62-114-105-77(72)59-55-66-57-60-97(115-103(66)105)82-37-23-49-94-107(82)119-98-52-16-12-43-88(98)110(94)84-39-8-3-28-73(84)74-29-4-9-40-85(74)110/h1-63H
InChIKeyDSGYZCFDRSCMII-UHFFFAOYSA-N
XLogP27.16
TPSA103.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001526.77
LogP ≤ 527.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The IUPAC name of 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile (CID 137388462) is 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile.
What is the SMILES notation for 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The canonical SMILES for 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile is N#Cc1cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4nc(-c5cccc6ccccc56)c5ccccc5n4)cccc32)ccc1-c1cccc2c1Oc1ccccc1C21c2ccccc2-c2c(-c3ccnc4c3ccc3ccc(-c5cccc6c5Oc5ccccc5C65c6ccccc6-c6ccccc65)nc34)cccc21.
What is the InChIKey of 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile?
The InChIKey is DSGYZCFDRSCMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H63N5O3/c113-64-68-63-67(71-33-20-46-91-101(71)79-30-5-10-41-86(79)111(91)90-45-14-18-54-100(90)120-108-83(38-24-50-95(108)111)109-116-96-51-15-7-32-81(96)104(117-109)76-35-19-26-65-25-1-2-27-69(65)76)56-58-70(68)78-36-22-48-93-106(78)118-99-53-17-13-44-89(99)112(93)87-42-11-6-31-80(87)102-75(34-21-47-92(102)112)72-61-62-114-105-77(72)59-55-66-57-60-97(115-103(66)105)82-37-23-49-94-107(82)119-98-52-16-12-43-88(98)110(94)84-39-8-3-28-73(84)74-29-4-9-40-85(74)110/h1-63H.
What are the key properties of 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile?
5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile has a molecular weight of 1526.77 g/mol, XLogP of 27.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4'-(4-naphthalen-1-ylquinazolin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-[4-(9-spiro[fluorene-9,9'-xanthene]-4'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile is sourced from PubChem (CID 137388462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).