6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline

C29H27N — CID 170661018

IUPAC6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
SMILESCC(C)c1ccc2c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc2c1
InChIInChI=1S/C29H27N/c1-18(2)21-11-12-26-22(15-21)13-14-30-29(26)24-16-23-10-9-20-7-5-6-8-25(20)28(23)27(17-24)19(3)4/h5-19H,1-4H3
InChIKeyAJUNSYCMAYHCEE-UHFFFAOYSA-N
MW389.54 g/mol
LogP8.45
Rot. Bonds3

About 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline

6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline (PubChem CID 170661018) has the molecular formula C29H27N and a molecular weight of 389.54 g/mol. Its IUPAC name is 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline.

Molecular Properties

Compound Name6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
PubChem CID170661018
Molecular FormulaC29H27N
Molecular Weight389.54 g/mol
Exact Mass389.21
IUPAC Name6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
SMILESCC(C)c1ccc2c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc2c1
InChIInChI=1S/C29H27N/c1-18(2)21-11-12-26-22(15-21)13-14-30-29(26)24-16-23-10-9-20-7-5-6-8-25(20)28(23)27(17-24)19(3)4/h5-19H,1-4H3
InChIKeyAJUNSYCMAYHCEE-UHFFFAOYSA-N
XLogP8.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium
CID 167320648
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
CID 153437056
2-propan-2-yl-1-(3-propan-2-ylnaphthalen-1-yl)naphthalene
CID 147001683
5,5-dimethyl-1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzogermolo[3,2-c]pyridine
CID 172528387
1-naphthalen-2-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)naphthalene;2-naphthalen-2-yl-7-(7-naphthalen-2-ylnaphthalen-2-yl)naphthalene;1-(6-naphthalen-2-ylnaphthalen-2-yl)-4-(3-naphthalen-1-ylphenyl)naphthalene;2-naphthalen-2-yl-6-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalene;2-naphthalen-2-yl-7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalene;1-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(4-phenylphenyl)naphthalene;2-propan-2-yl-6-[4-[4-(6-propan-2-ylnaphthalen-2-yl)phenyl]phenyl]naphthalene
CID 161256989

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline?
The IUPAC name of 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline (CID 170661018) is 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline.
What is the SMILES notation for 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline?
The canonical SMILES for 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline is CC(C)c1ccc2c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc2c1.
What is the InChIKey of 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline?
The InChIKey is AJUNSYCMAYHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N/c1-18(2)21-11-12-26-22(15-21)13-14-30-29(26)24-16-23-10-9-20-7-5-6-8-25(20)28(23)27(17-24)19(3)4/h5-19H,1-4H3.
What are the key properties of 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline?
6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline has a molecular weight of 389.54 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline is sourced from PubChem (CID 170661018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).