(4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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

C100H128O4S4 — CID 10796603

IUPAC(4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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
SMILESCCCCCCCCCCCCc1ccc(C(=O)c2cc(C(=O)c3ccc(CCCCCCCCCCCC)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(CCCCCCCCCCCC)cc4)cc2C(=O)c2ccc(CCCCCCCCCCCC)cc2)Sc2cccc(c2)S3)cc1
InChIInChI=1S/C100H128O4S4/c1-5-9-13-17-21-25-29-33-37-41-47-77-55-63-81(64-56-77)97(101)89-73-90(98(102)82-65-57-78(58-66-82)48-42-38-34-30-26-22-18-14-10-6-2)94-75-93(89)105-85-51-45-52-86(71-85)107-95-76-96(108-88-54-46-53-87(72-88)106-94)92(100(104)84-69-61-80(62-70-84)50-44-40-36-32-28-24-20-16-12-8-4)74-91(95)99(103)83-67-59-79(60-68-83)49-43-39-35-31-27-23-19-15-11-7-3/h45-46,51-76H,5-44,47-50H2,1-4H3
InChIKeyLLABAMNILFDEMK-UHFFFAOYSA-N
MW1522.39 g/mol
LogP31.38
Rot. Bonds52

About (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 10796603) has the molecular formula C100H128O4S4 and a molecular weight of 1522.39 g/mol. Its IUPAC name is (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 CID10796603
Molecular FormulaC100H128O4S4
Molecular Weight1522.39 g/mol
Exact Mass1520.87
IUPAC Name(4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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
SMILESCCCCCCCCCCCCc1ccc(C(=O)c2cc(C(=O)c3ccc(CCCCCCCCCCCC)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(CCCCCCCCCCCC)cc4)cc2C(=O)c2ccc(CCCCCCCCCCCC)cc2)Sc2cccc(c2)S3)cc1
InChIInChI=1S/C100H128O4S4/c1-5-9-13-17-21-25-29-33-37-41-47-77-55-63-81(64-56-77)97(101)89-73-90(98(102)82-65-57-78(58-66-82)48-42-38-34-30-26-22-18-14-10-6-2)94-75-93(89)105-85-51-45-52-86(71-85)107-95-76-96(108-88-54-46-53-87(72-88)106-94)92(100(104)84-69-61-80(62-70-84)50-44-40-36-32-28-24-20-16-12-8-4)74-91(95)99(103)83-67-59-79(60-68-83)49-43-39-35-31-27-23-19-15-11-7-3/h45-46,51-76H,5-44,47-50H2,1-4H3
InChIKeyLLABAMNILFDEMK-UHFFFAOYSA-N
XLogP31.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001522.39
LogP ≤ 531.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 21268728
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-octylbenzamide;hydrochloride
CID 131740255
sodium 4-decylbenzoate
CID 68743346
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
(4-butylphenyl)-(2,6-dichlorophenyl)methanone
CID 43160097
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 10796603) is (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 CCCCCCCCCCCCc1ccc(C(=O)c2cc(C(=O)c3ccc(CCCCCCCCCCCC)cc3)c3cc2Sc2cccc(c2)Sc2cc(c(C(=O)c4ccc(CCCCCCCCCCCC)cc4)cc2C(=O)c2ccc(CCCCCCCCCCCC)cc2)Sc2cccc(c2)S3)cc1.
What is the InChIKey of (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 LLABAMNILFDEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H128O4S4/c1-5-9-13-17-21-25-29-33-37-41-47-77-55-63-81(64-56-77)97(101)89-73-90(98(102)82-65-57-78(58-66-82)48-42-38-34-30-26-22-18-14-10-6-2)94-75-93(89)105-85-51-45-52-86(71-85)107-95-76-96(108-88-54-46-53-87(72-88)106-94)92(100(104)84-69-61-80(62-70-84)50-44-40-36-32-28-24-20-16-12-8-4)74-91(95)99(103)83-67-59-79(60-68-83)49-43-39-35-31-27-23-19-15-11-7-3/h45-46,51-76H,5-44,47-50H2,1-4H3.
What are the key properties of (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 1522.39 g/mol, XLogP of 31.38, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)-[6,16,18-tris(4-dodecylbenzoyl)-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 10796603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).