8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline

C66H55ClN2 — CID 134378042

IUPAC8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2cc(C(C)(C)C)ccc23)ccc1-c1ccccc1-c1cc(Cl)cc(-c2ccccc2-c2ccc(-c3nccc4c3ccc3cc(C(C)(C)C)ccc34)cc2C)c1
InChIInChI=1S/C66H55ClN2/c1-40-33-44(63-61-25-17-42-36-48(65(3,4)5)21-27-55(42)59(61)29-31-68-63)19-23-51(40)57-15-11-9-13-53(57)46-35-47(39-50(67)38-46)54-14-10-12-16-58(54)52-24-20-45(34-41(52)2)64-62-26-18-43-37-49(66(6,7)8)22-28-56(43)60(62)30-32-69-64/h9-39H,1-8H3
InChIKeyUPRYQWXZJGLLBM-UHFFFAOYSA-N
MW911.63 g/mol
LogP18.96
Rot. Bonds6

About 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline

8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline (PubChem CID 134378042) has the molecular formula C66H55ClN2 and a molecular weight of 911.63 g/mol. Its IUPAC name is 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline
PubChem CID134378042
Molecular FormulaC66H55ClN2
Molecular Weight911.63 g/mol
Exact Mass910.41
IUPAC Name8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline
SMILESCc1cc(-c2nccc3c2ccc2cc(C(C)(C)C)ccc23)ccc1-c1ccccc1-c1cc(Cl)cc(-c2ccccc2-c2ccc(-c3nccc4c3ccc3cc(C(C)(C)C)ccc34)cc2C)c1
InChIInChI=1S/C66H55ClN2/c1-40-33-44(63-61-25-17-42-36-48(65(3,4)5)21-27-55(42)59(61)29-31-68-63)19-23-51(40)57-15-11-9-13-53(57)46-35-47(39-50(67)38-46)54-14-10-12-16-58(54)52-24-20-45(34-41(52)2)64-62-26-18-43-37-49(66(6,7)8)22-28-56(43)60(62)30-32-69-64/h9-39H,1-8H3
InChIKeyUPRYQWXZJGLLBM-UHFFFAOYSA-N
XLogP18.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.63
LogP ≤ 518.96
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 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline?
The IUPAC name of 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline (CID 134378042) is 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline.
What is the SMILES notation for 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline?
The canonical SMILES for 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline is Cc1cc(-c2nccc3c2ccc2cc(C(C)(C)C)ccc23)ccc1-c1ccccc1-c1cc(Cl)cc(-c2ccccc2-c2ccc(-c3nccc4c3ccc3cc(C(C)(C)C)ccc34)cc2C)c1.
What is the InChIKey of 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline?
The InChIKey is UPRYQWXZJGLLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55ClN2/c1-40-33-44(63-61-25-17-42-36-48(65(3,4)5)21-27-55(42)59(61)29-31-68-63)19-23-51(40)57-15-11-9-13-53(57)46-35-47(39-50(67)38-46)54-14-10-12-16-58(54)52-24-20-45(34-41(52)2)64-62-26-18-43-37-49(66(6,7)8)22-28-56(43)60(62)30-32-69-64/h9-39H,1-8H3.
What are the key properties of 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline?
8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline has a molecular weight of 911.63 g/mol, XLogP of 18.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[4-[2-[3-[2-[4-(8-tert-butylbenzo[f]isoquinolin-4-yl)-2-methylphenyl]phenyl]-5-chlorophenyl]phenyl]-3-methylphenyl]benzo[f]isoquinoline is sourced from PubChem (CID 134378042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).