10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]

C62H38N4 — CID 153433639

IUPAC10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]
SMILES[C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)ccn1
InChIInChI=1S/C62H38N4/c1-63-55-35-34-40(65-57-30-14-10-26-51(57)61(52-27-11-15-31-58(52)65)47-22-6-2-18-42(47)43-19-3-7-23-48(43)61)38-46(55)56-39-41(36-37-64-56)66-59-32-16-12-28-53(59)62(54-29-13-17-33-60(54)66)49-24-8-4-20-44(49)45-21-5-9-25-50(45)62/h2-39H
InChIKeyYPHJDQIZXRYAGU-UHFFFAOYSA-N
MW839.01 g/mol
LogP15.59
Rot. Bonds3

About 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]

10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene] (PubChem CID 153433639) has the molecular formula C62H38N4 and a molecular weight of 839.01 g/mol. Its IUPAC name is 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]
PubChem CID153433639
Molecular FormulaC62H38N4
Molecular Weight839.01 g/mol
Exact Mass838.31
IUPAC Name10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]
SMILES[C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)ccn1
InChIInChI=1S/C62H38N4/c1-63-55-35-34-40(65-57-30-14-10-26-51(57)61(52-27-11-15-31-58(52)65)47-22-6-2-18-42(47)43-19-3-7-23-48(43)61)38-46(55)56-39-41(36-37-64-56)66-59-32-16-12-28-53(59)62(54-29-13-17-33-60(54)66)49-24-8-4-20-44(49)45-21-5-9-25-50(45)62/h2-39H
InChIKeyYPHJDQIZXRYAGU-UHFFFAOYSA-N
XLogP15.59
TPSA23.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 153433654
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158640756
4-(9,9-dimethylacridin-10-yl)-3-[2-(9,9-dimethylacridin-10-yl)-3-pyridinyl]benzonitrile;4-(9,9-dimethylacridin-10-yl)-3-[4-(9,9-dimethylacridin-10-yl)-3-pyridinyl]benzonitrile;10-[2-[5-(9,9-dimethylacridin-10-yl)-2-isocyanophenyl]-4-pyridinyl]-9,9-dimethylacridine;10-[5-[4-(9,9-dimethylacridin-10-yl)-3-isocyanophenyl]-2-pyridinyl]-9,9-dimethylacridine
CID 158420519
14-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130262419
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
10-[2-chloro-5-(2-isocyanophenyl)-3-spiro[acridine-9,7'-benzo[a]phenalene]-10-ylphenyl]spiro[acridine-9,7'-benzo[a]phenalene]
CID 168968521
10-[4-(1-phenyl-4,5-dipyridin-2-ylimidazol-2-yl)phenyl]spiro[acridine-9,9'-fluorene]
CID 154952867
10-[5-(2-isocyano-5-phenoxazin-10-ylphenyl)-2-pyridinyl]phenoxazine
CID 153433592
2-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)dibenzothiophene 5,5-dioxide
CID 139574739
CID 144851701
CID 144851701
CID 146495452
CID 146495452
10-phenyl-3-pyridin-4-ylspiro[acridine-9,9'-fluorene]
CID 146495033

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene] (CID 153433639) is 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene] is [C-]#[N+]c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)ccn1.
What is the InChIKey of 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]?
The InChIKey is YPHJDQIZXRYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4/c1-63-55-35-34-40(65-57-30-14-10-26-51(57)61(52-27-11-15-31-58(52)65)47-22-6-2-18-42(47)43-19-3-7-23-48(43)61)38-46(55)56-39-41(36-37-64-56)66-59-32-16-12-28-53(59)62(54-29-13-17-33-60(54)66)49-24-8-4-20-44(49)45-21-5-9-25-50(45)62/h2-39H.
What are the key properties of 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]?
10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene] has a molecular weight of 839.01 g/mol, XLogP of 15.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 153433639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).