3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline

C54H48N2 — CID 153328356

IUPAC3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline
SMILESCCCCCc1cc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7cnc(CCCCC)cc7c6)cc5)c5ccccc45)cc3)ccc2cn1
InChIInChI=1S/C54H48N2/c1-3-5-7-13-47-33-45-31-41(27-29-43(45)35-55-47)37-19-23-39(24-20-37)53-49-15-9-11-17-51(49)54(52-18-12-10-16-50(52)53)40-25-21-38(22-26-40)42-28-30-44-36-56-48(14-8-6-4-2)34-46(44)32-42/h9-12,15-36H,3-8,13-14H2,1-2H3
InChIKeyMOBSMSNOUBIVJK-UHFFFAOYSA-N
MW724.99 g/mol
LogP15.22
Rot. Bonds12

About 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline

3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline (PubChem CID 153328356) has the molecular formula C54H48N2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline
PubChem CID153328356
Molecular FormulaC54H48N2
Molecular Weight724.99 g/mol
Exact Mass724.38
IUPAC Name3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline
SMILESCCCCCc1cc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7cnc(CCCCC)cc7c6)cc5)c5ccccc45)cc3)ccc2cn1
InChIInChI=1S/C54H48N2/c1-3-5-7-13-47-33-45-31-41(27-29-43(45)35-55-47)37-19-23-39(24-20-37)53-49-15-9-11-17-51(49)54(52-18-12-10-16-50(52)53)40-25-21-38(22-26-40)42-28-30-44-36-56-48(14-8-6-4-2)34-46(44)32-42/h9-12,15-36H,3-8,13-14H2,1-2H3
InChIKeyMOBSMSNOUBIVJK-UHFFFAOYSA-N
XLogP15.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;3-pentylisoquinoline
CID 175224692
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
5,11-bis(4-pentylphenyl)tetracene
CID 132571362
3-hexyl-1-(4-methylphenyl)isoquinoline
CID 139263476
9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene
CID 134392863
9-phenyl-10-[4-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]phenyl]anthracene
CID 59024571
9-phenyl-10-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]anthracene
CID 59024577
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
4-[10-[4-(4-dodecylphenyl)phenyl]anthracen-9-yl]phenol
CID 153328373
3-[4-[7-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-2-yl]phenyl]pyridine
CID 88554561
9,10-bis[9,10-bis(4-decylphenyl)anthracen-2-yl]-2-methyl-6-[4-(4-methylphenyl)phenyl]anthracene
CID 59101775

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline?
The IUPAC name of 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline (CID 153328356) is 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline?
The canonical SMILES for 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline is CCCCCc1cc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7cnc(CCCCC)cc7c6)cc5)c5ccccc45)cc3)ccc2cn1.
What is the InChIKey of 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline?
The InChIKey is MOBSMSNOUBIVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N2/c1-3-5-7-13-47-33-45-31-41(27-29-43(45)35-55-47)37-19-23-39(24-20-37)53-49-15-9-11-17-51(49)54(52-18-12-10-16-50(52)53)40-25-21-38(22-26-40)42-28-30-44-36-56-48(14-8-6-4-2)34-46(44)32-42/h9-12,15-36H,3-8,13-14H2,1-2H3.
What are the key properties of 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline?
3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline has a molecular weight of 724.99 g/mol, XLogP of 15.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline is sourced from PubChem (CID 153328356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).