6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline

C42H38N2 — CID 155643331

IUPAC6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
SMILESCC(C)(C)c1ccc2c(-c3cccc(-c4cccc5ccc(-c6nccc7cc(C(C)(C)C)ccc67)cc45)c3)nccc2c1
InChIInChI=1S/C42H38N2/c1-41(2,3)33-15-17-36-29(24-33)19-21-43-39(36)31-11-7-10-28(23-31)35-12-8-9-27-13-14-32(26-38(27)35)40-37-18-16-34(42(4,5)6)25-30(37)20-22-44-40/h7-26H,1-6H3
InChIKeyZFGAHFXAVRNFAZ-UHFFFAOYSA-N
MW570.78 g/mol
LogP11.53
Rot. Bonds3

About 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline

6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline (PubChem CID 155643331) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
PubChem CID155643331
Molecular FormulaC42H38N2
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC Name6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
SMILESCC(C)(C)c1ccc2c(-c3cccc(-c4cccc5ccc(-c6nccc7cc(C(C)(C)C)ccc67)cc45)c3)nccc2c1
InChIInChI=1S/C42H38N2/c1-41(2,3)33-15-17-36-29(24-33)19-21-43-39(36)31-11-7-10-28(23-31)35-12-8-9-27-13-14-32(26-38(27)35)40-37-18-16-34(42(4,5)6)25-30(37)20-22-44-40/h7-26H,1-6H3
InChIKeyZFGAHFXAVRNFAZ-UHFFFAOYSA-N
XLogP11.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
CID 118566740
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155643320
1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
CID 58309797
4-[4-[2-[3-[3-[3,5-bis[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-5-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylbenzo[f]isoquinoline
CID 139524685
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
CID 134191404
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline?
The IUPAC name of 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline (CID 155643331) is 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline.
What is the SMILES notation for 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline?
The canonical SMILES for 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline is CC(C)(C)c1ccc2c(-c3cccc(-c4cccc5ccc(-c6nccc7cc(C(C)(C)C)ccc67)cc45)c3)nccc2c1.
What is the InChIKey of 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline?
The InChIKey is ZFGAHFXAVRNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2/c1-41(2,3)33-15-17-36-29(24-33)19-21-43-39(36)31-11-7-10-28(23-31)35-12-8-9-27-13-14-32(26-38(27)35)40-37-18-16-34(42(4,5)6)25-30(37)20-22-44-40/h7-26H,1-6H3.
What are the key properties of 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline?
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline has a molecular weight of 570.78 g/mol, XLogP of 11.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline is sourced from PubChem (CID 155643331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).