cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine

C57H40N2 — CID 134257084

IUPACcyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine
SMILES[H]/N=C(\C1=CC=CCC1)c1c(C=C)n(-c2ccccc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc12
InChIInChI=1S/C57H40N2/c1-2-52-56(57(58)39-17-5-3-6-18-39)51-36-43(30-32-53(51)59(52)46-21-7-4-8-22-46)42-29-31-49-50(35-42)55(45-28-26-38-16-10-12-20-41(38)34-45)48-24-14-13-23-47(48)54(49)44-27-25-37-15-9-11-19-40(37)33-44/h2-5,7-17,19-36,58H,1,6,18H2/b58-57+
InChIKeyKRLNGNSLODHGSD-UPRQXYPZSA-N
MW752.96 g/mol
LogP15.53
Rot. Bonds7

About cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine

cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine (PubChem CID 134257084) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine
PubChem CID134257084
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Namecyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine
SMILES[H]/N=C(\C1=CC=CCC1)c1c(C=C)n(-c2ccccc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc12
InChIInChI=1S/C57H40N2/c1-2-52-56(57(58)39-17-5-3-6-18-39)51-36-43(30-32-53(51)59(52)46-21-7-4-8-22-46)42-29-31-49-50(35-42)55(45-28-26-38-16-10-12-20-41(38)34-45)48-24-14-13-23-47(48)54(49)44-27-25-37-15-9-11-19-40(37)33-44/h2-5,7-17,19-36,58H,1,6,18H2/b58-57+
InChIKeyKRLNGNSLODHGSD-UPRQXYPZSA-N
XLogP15.53
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,3-dien-1-yl-[2-ethenyl-1-phenyl-5-[4-[(Z)-phenyl-[(6E)-6-(1-phenylethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]phenyl]indol-3-yl]methanimine
CID 129084361
3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-9-phenylcarbazole
CID 176777777
[5-(9,10-diphenylanthracen-2-yl)-2-ethenyl-1-(4-phenylphenyl)indol-3-yl]methanimine
CID 129084260
9-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3-(10-phenylanthracen-9-yl)carbazole
CID 160550908
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylindole
CID 144756297
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
[5-(9,10-diphenylanthracen-2-yl)-2-ethenyl-1-(3-methylphenyl)indol-3-yl]methanimine
CID 144756301
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377445
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine?
The IUPAC name of cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine (CID 134257084) is cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine is [H]/N=C(\C1=CC=CCC1)c1c(C=C)n(-c2ccccc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc12.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine?
The InChIKey is KRLNGNSLODHGSD-UPRQXYPZSA-N. The full InChI is InChI=1S/C57H40N2/c1-2-52-56(57(58)39-17-5-3-6-18-39)51-36-43(30-32-53(51)59(52)46-21-7-4-8-22-46)42-29-31-49-50(35-42)55(45-28-26-38-16-10-12-20-41(38)34-45)48-24-14-13-23-47(48)54(49)44-27-25-37-15-9-11-19-40(37)33-44/h2-5,7-17,19-36,58H,1,6,18H2/b58-57+.
What are the key properties of cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine?
cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine has a molecular weight of 752.96 g/mol, XLogP of 15.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-ethenyl-1-phenylindol-3-yl]methanimine is sourced from PubChem (CID 134257084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).