3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine

C64H42N4 — CID 160896874

IUPAC3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine
SMILESC1=CNNC(c2c3c(c(-c4cccnn4)c(-c4ccccc4)c2-c2ccccc2)C2=C(c4ccc5ccccc5c4)C(c4ccccc4)=C(c4ccccc4)C2=C3c2ccc3ccccc3c2)=C1
InChIInChI=1S/C64H42N4/c1-5-21-43(22-6-1)53-56(46-27-11-4-12-28-46)61-58(50-36-34-42-20-14-16-30-48(42)40-50)62-59(51-31-17-37-65-67-51)54(44-23-7-2-8-24-44)55(45-25-9-3-10-26-45)60(52-32-18-38-66-68-52)64(62)63(61)57(53)49-35-33-41-19-13-15-29-47(41)39-49/h1-40,65,67H
InChIKeyPTICFFFJCAWWJW-UHFFFAOYSA-N
MW867.07 g/mol
LogP15.10
Rot. Bonds8

About 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine

3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine (PubChem CID 160896874) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine.

Molecular Properties

Compound Name3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine
PubChem CID160896874
Molecular FormulaC64H42N4
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Name3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine
SMILESC1=CNNC(c2c3c(c(-c4cccnn4)c(-c4ccccc4)c2-c2ccccc2)C2=C(c4ccc5ccccc5c4)C(c4ccccc4)=C(c4ccccc4)C2=C3c2ccc3ccccc3c2)=C1
InChIInChI=1S/C64H42N4/c1-5-21-43(22-6-1)53-56(46-27-11-4-12-28-46)61-58(50-36-34-42-20-14-16-30-48(42)40-50)62-59(51-31-17-37-65-67-51)54(44-23-7-2-8-24-44)55(45-25-9-3-10-26-45)60(52-32-18-38-66-68-52)64(62)63(61)57(53)49-35-33-41-19-13-15-29-47(41)39-49/h1-40,65,67H
InChIKeyPTICFFFJCAWWJW-UHFFFAOYSA-N
XLogP15.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 515.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trinaphthalen-2-yl-N,N,1,6,7,8-hexakis-phenylcyclopenta[a]inden-5-amine
CID 123763671
2-[2,3,4-tris(4-naphthalen-2-ylphenyl)-1,6,7-triphenyl-5-thiophen-2-ylcyclopenta[a]inden-8-yl]thiophene
CID 123663104
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-pyridin-3-ylpyridine
CID 89001174
N-naphthalen-2-yl-6-[2-[4-(N-naphthalen-2-ylanilino)phenyl]-3,4,5,6-tetraphenylphenyl]-N-phenylpyridin-3-amine
CID 102222161
5-naphthalen-2-yl-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 66963933
18-naphthalen-2-yl-19,20,22-triphenylhexacyclo[12.10.0.02,7.08,13.016,23.017,21]tetracosa-1(24),2,4,6,8,10,12,14,16(23),17,19,21-dodecaene
CID 123148312
12-naphthalen-2-yl-24-phenylhexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(24),2(11),3,5,7,9,12,14(23),15,17,19,21-dodecaene
CID 123338519
5-naphthalen-2-yl-10-[3-(5-phenylbenzo[g]isoquinolin-10-yl)phenyl]benzo[g]isoquinoline
CID 59183021
benzo[f]azulene
CID 13065869
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
9-fluoro-5-naphthalen-2-yl-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 66965081
5,8-dimethyl-1-(5-naphthalen-1-ylnaphthalen-2-yl)-4-(8-naphthalen-1-ylnaphthalen-2-yl)-2,3,6,7-tetraphenylcyclopenta[a]indene
CID 123575605

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine?
The IUPAC name of 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine (CID 160896874) is 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine.
What is the SMILES notation for 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine?
The canonical SMILES for 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine is C1=CNNC(c2c3c(c(-c4cccnn4)c(-c4ccccc4)c2-c2ccccc2)C2=C(c4ccc5ccccc5c4)C(c4ccccc4)=C(c4ccccc4)C2=C3c2ccc3ccccc3c2)=C1.
What is the InChIKey of 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine?
The InChIKey is PTICFFFJCAWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-5-21-43(22-6-1)53-56(46-27-11-4-12-28-46)61-58(50-36-34-42-20-14-16-30-48(42)40-50)62-59(51-31-17-37-65-67-51)54(44-23-7-2-8-24-44)55(45-25-9-3-10-26-45)60(52-32-18-38-66-68-52)64(62)63(61)57(53)49-35-33-41-19-13-15-29-47(41)39-49/h1-40,65,67H.
What are the key properties of 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine?
3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine has a molecular weight of 867.07 g/mol, XLogP of 15.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,2-dihydropyridazin-3-yl)-1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-8-yl]pyridazine is sourced from PubChem (CID 160896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).