6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline

C59H40N2 — CID 143486439

IUPAC6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline
SMILESC1=C(c2ccc3c(c2)=CCCC=3)N2c3ccccc3NC2c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc21
InChIInChI=1S/C59H40N2/c1-4-14-40-31-45(24-21-37(40)11-1)56-36-48-34-43(27-29-49(48)59-60-54-19-9-10-20-55(54)61(56)59)44-28-30-52-53(35-44)58(47-26-23-39-13-3-6-16-42(39)33-47)51-18-8-7-17-50(51)57(52)46-25-22-38-12-2-5-15-41(38)32-46/h2-3,5-36,59-60H,1,4H2
InChIKeyUHIODPBCKNDHSY-UHFFFAOYSA-N
MW776.98 g/mol
LogP14.10
Rot. Bonds4

About 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline

6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline (PubChem CID 143486439) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline
PubChem CID143486439
Molecular FormulaC59H40N2
Molecular Weight776.98 g/mol
Exact Mass776.32
IUPAC Name6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline
SMILESC1=C(c2ccc3c(c2)=CCCC=3)N2c3ccccc3NC2c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc21
InChIInChI=1S/C59H40N2/c1-4-14-40-31-45(24-21-37(40)11-1)56-36-48-34-43(27-29-49(48)59-60-54-19-9-10-20-55(54)61(56)59)44-28-30-52-53(35-44)58(47-26-23-39-13-3-6-16-42(39)33-47)51-18-8-7-17-50(51)57(52)46-25-22-38-12-2-5-15-41(38)32-46/h2-3,5-36,59-60H,1,4H2
InChIKeyUHIODPBCKNDHSY-UHFFFAOYSA-N
XLogP14.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(6,7-dihydronaphthalen-2-yl)naphthalen-1-yl]-9,10-dinaphthalen-2-ylanthracene
CID 143617541
3-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridin-2-yl-1,2-dihydrobenzimidazole
CID 122696305
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole
CID 175630970
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
9-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 162700922
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-2,5-diphenyl-2,3-dihydropyrrole
CID 89144264
3-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]benzaldehyde
CID 88533868
2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583027
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
5,12-bis(3-naphthalen-2-ylphenyl)tetracene
CID 58434984

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline (CID 143486439) is 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline is C1=C(c2ccc3c(c2)=CCCC=3)N2c3ccccc3NC2c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc21.
What is the InChIKey of 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline?
The InChIKey is UHIODPBCKNDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2/c1-4-14-40-31-45(24-21-37(40)11-1)56-36-48-34-43(27-29-49(48)59-60-54-19-9-10-20-55(54)61(56)59)44-28-30-52-53(35-44)58(47-26-23-39-13-3-6-16-42(39)33-47)51-18-8-7-17-50(51)57(52)46-25-22-38-12-2-5-15-41(38)32-46/h2-3,5-36,59-60H,1,4H2.
What are the key properties of 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline?
6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline has a molecular weight of 776.98 g/mol, XLogP of 14.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dihydronaphthalen-2-yl)-3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12,12a-dihydrobenzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 143486439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).