5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile

C49H30N6 — CID 153437557

IUPAC5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccc(-c6ccc(C#N)nc6)cc5)c5ccccc54)c4ccccc43)cc2)cn1
InChIInChI=1S/C49H30N6/c1-51-48-29-23-36(32-53-48)34-21-27-39(28-22-34)55-46-16-8-4-12-42(46)49(43-13-5-9-17-47(43)55)40-10-2-6-14-44(40)54(45-15-7-3-11-41(45)49)38-25-19-33(20-26-38)35-18-24-37(30-50)52-31-35/h2-29,31-32H
InChIKeyKVIDVTJJSDBVMM-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.18
Rot. Bonds4

About 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile

5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 153437557) has the molecular formula C49H30N6 and a molecular weight of 702.82 g/mol. Its IUPAC name is 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile
PubChem CID153437557
Molecular FormulaC49H30N6
Molecular Weight702.82 g/mol
Exact Mass702.25
IUPAC Name5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccc(-c6ccc(C#N)nc6)cc5)c5ccccc54)c4ccccc43)cc2)cn1
InChIInChI=1S/C49H30N6/c1-51-48-29-23-36(32-53-48)34-21-27-39(28-22-34)55-46-16-8-4-12-42(46)49(43-13-5-9-17-47(43)55)40-10-2-6-14-44(40)54(45-15-7-3-11-41(45)49)38-25-19-33(20-26-38)35-18-24-37(30-50)52-31-35/h2-29,31-32H
InChIKeyKVIDVTJJSDBVMM-UHFFFAOYSA-N
XLogP12.18
TPSA60.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(6-isocyano-3-pyridinyl)selenophen-2-yl]pyridine-2-carbonitrile
CID 59637224
5-[2-(10-phenylphenazin-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543497
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158640756
5-[3-[2-(9,9-dimethylacridin-10-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543342
6-[4-(9,9-diphenylacridin-10-yl)phenyl]-5-isocyanopyridine-3-carbonitrile;5-isocyano-6-(4-phenoxazin-10-ylphenyl)pyridine-3-carbonitrile;5-isocyano-6-(4-spiro[acridine-9,9'-xanthene]-10-ylphenyl)pyridine-3-carbonitrile
CID 157298075
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
4-(9,9-diphenylacridin-10-yl)benzonitrile
CID 59470082
CID 137451109
CID 137451109
3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile;4-[4-[3-[4-(2-cyano-4-pyridinyl)phenyl]-5-[4-(2-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile;5-[4-[3-[4-(6-cyano-3-pyridinyl)phenyl]-5-[4-(6-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile
CID 157064606
10'-(4-isocyanophenyl)-8,8,22,22-tetramethylspiro[1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
CID 153311889
5-(2-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146538293
2-[4-(9,9-dimethylacridin-10-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653910

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile (CID 153437557) is 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1ccc(-c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccc(-c6ccc(C#N)nc6)cc5)c5ccccc54)c4ccccc43)cc2)cn1.
What is the InChIKey of 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is KVIDVTJJSDBVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N6/c1-51-48-29-23-36(32-53-48)34-21-27-39(28-22-34)55-46-16-8-4-12-42(46)49(43-13-5-9-17-47(43)55)40-10-2-6-14-44(40)54(45-15-7-3-11-41(45)49)38-25-19-33(20-26-38)35-18-24-37(30-50)52-31-35/h2-29,31-32H.
What are the key properties of 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile?
5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile has a molecular weight of 702.82 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 153437557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).