3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole

C45H40N2 — CID 174299585

IUPAC3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1C=CC2N=C(C3=CC=CCC3C)N(c3ccc(-c4c5ccccc5c(C5=Cc6ccccc6CC5)c5ccccc45)cc3)C2C1
InChIInChI=1S/C45H40N2/c1-29-19-26-41-42(27-29)47(45(46-41)36-14-6-3-11-30(36)2)35-24-22-32(23-25-35)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-21-20-31-12-4-5-13-33(31)28-34/h3-10,12-19,22-26,28-30,41-42H,11,20-21,27H2,1-2H3
InChIKeyFCIQEWNQPKDDHL-UHFFFAOYSA-N
MW608.83 g/mol
LogP11.22
Rot. Bonds4

About 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole

3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 174299585) has the molecular formula C45H40N2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID174299585
Molecular FormulaC45H40N2
Molecular Weight608.83 g/mol
Exact Mass608.32
IUPAC Name3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1C=CC2N=C(C3=CC=CCC3C)N(c3ccc(-c4c5ccccc5c(C5=Cc6ccccc6CC5)c5ccccc45)cc3)C2C1
InChIInChI=1S/C45H40N2/c1-29-19-26-41-42(27-29)47(45(46-41)36-14-6-3-11-30(36)2)35-24-22-32(23-25-35)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-21-20-31-12-4-5-13-33(31)28-34/h3-10,12-19,22-26,28-30,41-42H,11,20-21,27H2,1-2H3
InChIKeyFCIQEWNQPKDDHL-UHFFFAOYSA-N
XLogP11.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole (CID 174299585) is 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole is CC1C=CC2N=C(C3=CC=CCC3C)N(c3ccc(-c4c5ccccc5c(C5=Cc6ccccc6CC5)c5ccccc45)cc3)C2C1.
What is the InChIKey of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is FCIQEWNQPKDDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2/c1-29-19-26-41-42(27-29)47(45(46-41)36-14-6-3-11-30(36)2)35-24-22-32(23-25-35)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-21-20-31-12-4-5-13-33(31)28-34/h3-10,12-19,22-26,28-30,41-42H,11,20-21,27H2,1-2H3.
What are the key properties of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole?
3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole has a molecular weight of 608.83 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 174299585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).