(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone

C68H64O4S4 — CID 10534179

IUPAC(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C(C)(C)C)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(C(C)(C)C)cc4)cc2C(=O)c2ccc(C(C)(C)C)cc2)Sc2cccc(c2)S3)cc1
InChIInChI=1S/C68H64O4S4/c1-65(2,3)45-27-19-41(20-28-45)61(69)53-37-54(62(70)42-21-29-46(30-22-42)66(4,5)6)58-39-57(53)73-49-15-13-16-50(35-49)75-59-40-60(76-52-18-14-17-51(36-52)74-58)56(64(72)44-25-33-48(34-26-44)68(10,11)12)38-55(59)63(71)43-23-31-47(32-24-43)67(7,8)9/h13-40H,1-12H3
InChIKeyWJBPKCPJUUUOBD-UHFFFAOYSA-N
MW1073.52 g/mol
LogP18.72
Rot. Bonds8

About (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone

(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone (PubChem CID 10534179) has the molecular formula C68H64O4S4 and a molecular weight of 1073.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone
PubChem CID10534179
Molecular FormulaC68H64O4S4
Molecular Weight1073.52 g/mol
Exact Mass1072.37
IUPAC Name(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C(C)(C)C)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(C(C)(C)C)cc4)cc2C(=O)c2ccc(C(C)(C)C)cc2)Sc2cccc(c2)S3)cc1
InChIInChI=1S/C68H64O4S4/c1-65(2,3)45-27-19-41(20-28-45)61(69)53-37-54(62(70)42-21-29-46(30-22-42)66(4,5)6)58-39-57(53)73-49-15-13-16-50(35-49)75-59-40-60(76-52-18-14-17-51(36-52)74-58)56(64(72)44-25-33-48(34-26-44)68(10,11)12)38-55(59)63(71)43-23-31-47(32-24-43)67(7,8)9/h13-40H,1-12H3
InChIKeyWJBPKCPJUUUOBD-UHFFFAOYSA-N
XLogP18.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.52
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone (CID 10534179) is (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone is CC(C)(C)c1ccc(C(=O)c2cc(C(=O)c3ccc(C(C)(C)C)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(C(C)(C)C)cc4)cc2C(=O)c2ccc(C(C)(C)C)cc2)Sc2cccc(c2)S3)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone?
The InChIKey is WJBPKCPJUUUOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64O4S4/c1-65(2,3)45-27-19-41(20-28-45)61(69)53-37-54(62(70)42-21-29-46(30-22-42)66(4,5)6)58-39-57(53)73-49-15-13-16-50(35-49)75-59-40-60(76-52-18-14-17-51(36-52)74-58)56(64(72)44-25-33-48(34-26-44)68(10,11)12)38-55(59)63(71)43-23-31-47(32-24-43)67(7,8)9/h13-40H,1-12H3.
What are the key properties of (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone?
(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone has a molecular weight of 1073.52 g/mol, XLogP of 18.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone is sourced from PubChem (CID 10534179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).