4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline

C32H25ClN2 — CID 174474696

IUPAC4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
SMILESClc1cccc2c1ccc1c3c(ccc12)CC(c1ccncc1)CC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H18ClN.C9H7N/c24-23-3-1-2-19-21-7-5-17-14-16(15-10-12-25-13-11-15)4-6-18(17)20(21)8-9-22(19)23;1-2-4-9-7-10-6-5-8(9)3-1/h1-3,5,7-13,16H,4,6,14H2;1-7H
InChIKeyUVTZZCQEMZNODJ-UHFFFAOYSA-N
MW473.02 g/mol
LogP8.55
Rot. Bonds1

About 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline

4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline (PubChem CID 174474696) has the molecular formula C32H25ClN2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline.

Molecular Properties

Compound Name4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
PubChem CID174474696
Molecular FormulaC32H25ClN2
Molecular Weight473.02 g/mol
Exact Mass472.17
IUPAC Name4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
SMILESClc1cccc2c1ccc1c3c(ccc12)CC(c1ccncc1)CC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H18ClN.C9H7N/c24-23-3-1-2-19-21-7-5-17-14-16(15-10-12-25-13-11-15)4-6-18(17)20(21)8-9-22(19)23;1-2-4-9-7-10-6-5-8(9)3-1/h1-3,5,7-13,16H,4,6,14H2;1-7H
InChIKeyUVTZZCQEMZNODJ-UHFFFAOYSA-N
XLogP8.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline?
The IUPAC name of 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline (CID 174474696) is 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline.
What is the SMILES notation for 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline?
The canonical SMILES for 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline is Clc1cccc2c1ccc1c3c(ccc12)CC(c1ccncc1)CC3.c1ccc2cnccc2c1.
What is the InChIKey of 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline?
The InChIKey is UVTZZCQEMZNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN.C9H7N/c24-23-3-1-2-19-21-7-5-17-14-16(15-10-12-25-13-11-15)4-6-18(17)20(21)8-9-22(19)23;1-2-4-9-7-10-6-5-8(9)3-1/h1-3,5,7-13,16H,4,6,14H2;1-7H.
What are the key properties of 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline?
4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline has a molecular weight of 473.02 g/mol, XLogP of 8.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline is sourced from PubChem (CID 174474696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).