7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

C54H46S4 — CID 146564071

IUPAC7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1c(C(C)C)sc2c3c(sc12)-c1cc2c(cc1C3(c1ccccc1)c1ccccc1)-c1sc3c(C(C)C)c(C(C)C)sc3c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H46S4/c1-30(2)42-46(32(5)6)56-52-44-49(58-50(42)52)39-29-40-38(28-41(39)54(44,36-24-16-10-17-25-36)37-26-18-11-19-27-37)48-43(51-47(57-48)33(7)45(55-51)31(3)4)53(40,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h8-32H,1-7H3
InChIKeyUDDTVKCPZISTTO-UHFFFAOYSA-N
MW823.23 g/mol
LogP16.64
Rot. Bonds7

About 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (PubChem CID 146564071) has the molecular formula C54H46S4 and a molecular weight of 823.23 g/mol. Its IUPAC name is 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
PubChem CID146564071
Molecular FormulaC54H46S4
Molecular Weight823.23 g/mol
Exact Mass822.25
IUPAC Name7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1c(C(C)C)sc2c3c(sc12)-c1cc2c(cc1C3(c1ccccc1)c1ccccc1)-c1sc3c(C(C)C)c(C(C)C)sc3c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H46S4/c1-30(2)42-46(32(5)6)56-52-44-49(58-50(42)52)39-29-40-38(28-41(39)54(44,36-24-16-10-17-25-36)37-26-18-11-19-27-37)48-43(51-47(57-48)33(7)45(55-51)31(3)4)53(40,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h8-32H,1-7H3
InChIKeyUDDTVKCPZISTTO-UHFFFAOYSA-N
XLogP16.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.23
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene with MolForge

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Related Compounds

6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 145023009
12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
CID 146482181
5-[17-(5-formylthiophen-2-yl)-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophene-2-carbaldehyde
CID 146366665
2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 161370410
10,10-diphenyl-2-(10-phenylanthracen-9-yl)indeno[1,2-b][1]benzothiole
CID 144856993
12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaene
CID 134408300
4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole
CID 134410411
3,3,14,14-tetramethyl-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15,17,19-nonaene
CID 142318096
1-[1-(5-methyl-7,7-diphenylbenzo[g]fluoren-9-yl)propan-2-yl]dibenzothiophene
CID 144614094
2-[5-[17-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,14,14-tetrakis(4-methylphenyl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]thiophen-2-yl]-1,3-dioxolane
CID 146366666
9,9-diphenyl-2,7-bis(4-phenylphenyl)-10H-acridine
CID 141492904
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448704

Frequently Asked Questions

What is the IUPAC name of 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The IUPAC name of 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (CID 146564071) is 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.
What is the SMILES notation for 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The canonical SMILES for 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is Cc1c(C(C)C)sc2c3c(sc12)-c1cc2c(cc1C3(c1ccccc1)c1ccccc1)-c1sc3c(C(C)C)c(C(C)C)sc3c1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The InChIKey is UDDTVKCPZISTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46S4/c1-30(2)42-46(32(5)6)56-52-44-49(58-50(42)52)39-29-40-38(28-41(39)54(44,36-24-16-10-17-25-36)37-26-18-11-19-27-37)48-43(51-47(57-48)33(7)45(55-51)31(3)4)53(40,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h8-32H,1-7H3.
What are the key properties of 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene has a molecular weight of 823.23 g/mol, XLogP of 16.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-12,12,24,24-tetraphenyl-8,19,20-tri(propan-2-yl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is sourced from PubChem (CID 146564071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).