3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene

C52H76N6S2 — CID 101460190

IUPAC3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene
SMILESCN1CCN(C)Cc2cc(-c3ccc(C(C)(C)C)cc3)cc3c2SCCSc2c(cc(-c4ccc(C(C)(C)C)cc4)cc2CN(C)CCN(C)CCN(C)C3)CN(C)CC1
InChIInChI=1S/C52H76N6S2/c1-51(2,3)47-17-13-39(14-18-47)41-31-43-35-55(9)25-21-53(7)23-27-57(11)37-45-33-42(40-15-19-48(20-16-40)52(4,5)6)34-46-38-58(12)28-24-54(8)22-26-56(10)36-44(32-41)49(43)59-29-30-60-50(45)46/h13-20,31-34H,21-30,35-38H2,1-12H3
InChIKeyJPIMINOZHZDRQA-UHFFFAOYSA-N
MW849.36 g/mol
LogP10.12
Rot. Bonds2

About 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene

3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene (PubChem CID 101460190) has the molecular formula C52H76N6S2 and a molecular weight of 849.36 g/mol. Its IUPAC name is 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene.

Molecular Properties

Compound Name3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene
PubChem CID101460190
Molecular FormulaC52H76N6S2
Molecular Weight849.36 g/mol
Exact Mass848.56
IUPAC Name3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene
SMILESCN1CCN(C)Cc2cc(-c3ccc(C(C)(C)C)cc3)cc3c2SCCSc2c(cc(-c4ccc(C(C)(C)C)cc4)cc2CN(C)CCN(C)CCN(C)C3)CN(C)CC1
InChIInChI=1S/C52H76N6S2/c1-51(2,3)47-17-13-39(14-18-47)41-31-43-35-55(9)25-21-53(7)23-27-57(11)37-45-33-42(40-15-19-48(20-16-40)52(4,5)6)34-46-38-58(12)28-24-54(8)22-26-56(10)36-44(32-41)49(43)59-29-30-60-50(45)46/h13-20,31-34H,21-30,35-38H2,1-12H3
InChIKeyJPIMINOZHZDRQA-UHFFFAOYSA-N
XLogP10.12
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.36
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene?
The IUPAC name of 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene (CID 101460190) is 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene.
What is the SMILES notation for 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene?
The canonical SMILES for 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene is CN1CCN(C)Cc2cc(-c3ccc(C(C)(C)C)cc3)cc3c2SCCSc2c(cc(-c4ccc(C(C)(C)C)cc4)cc2CN(C)CCN(C)CCN(C)C3)CN(C)CC1.
What is the InChIKey of 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene?
The InChIKey is JPIMINOZHZDRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N6S2/c1-51(2,3)47-17-13-39(14-18-47)41-31-43-35-55(9)25-21-53(7)23-27-57(11)37-45-33-42(40-15-19-48(20-16-40)52(4,5)6)34-46-38-58(12)28-24-54(8)22-26-56(10)36-44(32-41)49(43)59-29-30-60-50(45)46/h13-20,31-34H,21-30,35-38H2,1-12H3.
What are the key properties of 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene?
3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene has a molecular weight of 849.36 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(4-tert-butylphenyl)-7,10,13,21,24,27-hexamethyl-30,33-dithia-7,10,13,21,24,27-hexazatetracyclo[13.13.6.05,29.019,34]tetratriaconta-1,3,5(29),15(34),16,18-hexaene is sourced from PubChem (CID 101460190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).