1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline

C50H38N4 — CID 59220490

IUPAC1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline
SMILESc1ccc2c(c1)CCCN2c1ccc2c(-c3nccc4ccccc34)c3cc(N4CCCc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C50H38N4/c1-5-17-39-33(11-1)25-27-51-49(39)47-41-23-21-38(54-30-10-16-36-14-4-8-20-46(36)54)32-44(41)48(50-40-18-6-2-12-34(40)26-28-52-50)42-24-22-37(31-43(42)47)53-29-9-15-35-13-3-7-19-45(35)53/h1-8,11-14,17-28,31-32H,9-10,15-16,29-30H2
InChIKeyJWMLMCGRLBKUHF-UHFFFAOYSA-N
MW694.88 g/mol
LogP12.59
Rot. Bonds4

About 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline

1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline (PubChem CID 59220490) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline.

Molecular Properties

Compound Name1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline
PubChem CID59220490
Molecular FormulaC50H38N4
Molecular Weight694.88 g/mol
Exact Mass694.31
IUPAC Name1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline
SMILESc1ccc2c(c1)CCCN2c1ccc2c(-c3nccc4ccccc34)c3cc(N4CCCc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1
InChIInChI=1S/C50H38N4/c1-5-17-39-33(11-1)25-27-51-49(39)47-41-23-21-38(54-30-10-16-36-14-4-8-20-46(36)54)32-44(41)48(50-40-18-6-2-12-34(40)26-28-52-50)42-24-22-37(31-43(42)47)53-29-9-15-35-13-3-7-19-45(35)53/h1-8,11-14,17-28,31-32H,9-10,15-16,29-30H2
InChIKeyJWMLMCGRLBKUHF-UHFFFAOYSA-N
XLogP12.59
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline?
The IUPAC name of 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline (CID 59220490) is 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline.
What is the SMILES notation for 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline?
The canonical SMILES for 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline is c1ccc2c(c1)CCCN2c1ccc2c(-c3nccc4ccccc34)c3cc(N4CCCc5ccccc54)ccc3c(-c3nccc4ccccc34)c2c1.
What is the InChIKey of 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline?
The InChIKey is JWMLMCGRLBKUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c1-5-17-39-33(11-1)25-27-51-49(39)47-41-23-21-38(54-30-10-16-36-14-4-8-20-46(36)54)32-44(41)48(50-40-18-6-2-12-34(40)26-28-52-50)42-24-22-37(31-43(42)47)53-29-9-15-35-13-3-7-19-45(35)53/h1-8,11-14,17-28,31-32H,9-10,15-16,29-30H2.
What are the key properties of 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline?
1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline has a molecular weight of 694.88 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-isoquinolin-1-ylanthracen-9-yl]isoquinoline is sourced from PubChem (CID 59220490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).