6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium

C29H24N+ — CID 172537235

IUPAC6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESc1ccc(-c2cc3c(c4c5ccccc5cc(-c5ccccc5)[n+]24)CCCC3)cc1
InChIInChI=1S/C29H24N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)29-26-18-10-8-16-24(26)20-28(30(27)29)22-13-5-2-6-14-22/h1-7,9,11-15,17,19-20H,8,10,16,18H2/q+1
InChIKeyRSJWFZBLLRDLHY-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.79
Rot. Bonds2

About 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium

6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 172537235) has the molecular formula C29H24N+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID172537235
Molecular FormulaC29H24N+
Molecular Weight386.52 g/mol
Exact Mass386.19
IUPAC Name6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESc1ccc(-c2cc3c(c4c5ccccc5cc(-c5ccccc5)[n+]24)CCCC3)cc1
InChIInChI=1S/C29H24N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)29-26-18-10-8-16-24(26)20-28(30(27)29)22-13-5-2-6-14-22/h1-7,9,11-15,17,19-20H,8,10,16,18H2/q+1
InChIKeyRSJWFZBLLRDLHY-UHFFFAOYSA-N
XLogP6.79
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate
CID 44654942
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
6-phenyl-4-(4-phenylphenyl)benzo[a]quinolizin-5-ium
CID 175863447
2-(7-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[4-(1,2,3,4-tetrahydrophenanthren-9-yl)phenyl]-1,3,5-triazine
CID 174358591
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
1-(4-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)naphthalene
CID 173093718
2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
CID 101026893
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
13-[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-3-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]-3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 20758576
CID 174884926
CID 174884926

Frequently Asked Questions

What is the IUPAC name of 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium (CID 172537235) is 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium is c1ccc(-c2cc3c(c4c5ccccc5cc(-c5ccccc5)[n+]24)CCCC3)cc1.
What is the InChIKey of 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is RSJWFZBLLRDLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)29-26-18-10-8-16-24(26)20-28(30(27)29)22-13-5-2-6-14-22/h1-7,9,11-15,17,19-20H,8,10,16,18H2/q+1.
What are the key properties of 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium?
6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 386.52 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diphenyl-10,11,12,13-tetrahydroisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 172537235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).