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

C50H36S3 — CID 134408300

IUPAC12,12,25,25-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
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5ccsc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3ccsc23)cc1
InChIInChI=1S/C50H36S3/c1-29-5-13-34(14-6-29)49(35-15-7-30(2)8-16-35)41-27-40-42(26-39(41)38-25-33-21-23-51-45(33)28-43(38)49)50(36-17-9-31(3)10-18-36,37-19-11-32(4)12-20-37)46-47(40)53-44-22-24-52-48(44)46/h5-28H,1-4H3
InChIKeyDHLMEKZLYFPBDN-UHFFFAOYSA-N
MW733.04 g/mol
LogP14.14
Rot. Bonds4

About 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

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 (PubChem CID 134408300) has the molecular formula C50H36S3 and a molecular weight of 733.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12,25,25-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
PubChem CID134408300
Molecular FormulaC50H36S3
Molecular Weight733.04 g/mol
Exact Mass732.20
IUPAC Name12,12,25,25-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
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5ccsc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3ccsc23)cc1
InChIInChI=1S/C50H36S3/c1-29-5-13-34(14-6-29)49(35-15-7-30(2)8-16-35)41-27-40-42(26-39(41)38-25-33-21-23-51-45(33)28-43(38)49)50(36-17-9-31(3)10-18-36,37-19-11-32(4)12-20-37)46-47(40)53-44-22-24-52-48(44)46/h5-28H,1-4H3
InChIKeyDHLMEKZLYFPBDN-UHFFFAOYSA-N
XLogP14.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5ccsc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3ccsc23)cc1.
What is the InChIKey of 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?
The InChIKey is DHLMEKZLYFPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36S3/c1-29-5-13-34(14-6-29)49(35-15-7-30(2)8-16-35)41-27-40-42(26-39(41)38-25-33-21-23-51-45(33)28-43(38)49)50(36-17-9-31(3)10-18-36,37-19-11-32(4)12-20-37)46-47(40)53-44-22-24-52-48(44)46/h5-28H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 733.04 g/mol, XLogP of 14.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134408300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).