10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene

C58H44N2S3Se — CID 23643637

IUPAC10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c4ccc(s4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[se]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C58H44N2S3Se/c1-33-29-35(3)53(36(4)30-33)57-43-19-17-41(59-43)55(39-13-9-7-10-14-39)49-25-23-47(62-49)45-21-22-46(61-45)48-24-26-50(63-48)56(40-15-11-8-12-16-40)42-18-20-44(60-42)58(52-28-27-51(57)64-52)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3/b47-45-,48-46+,55-41+,55-49+,56-42+,56-50+,57-43+,57-51+,58-44-,58-52+
InChIKeyGMRXIUXHIIILKV-CMCAIFRHSA-N
MW944.16 g/mol
LogP17.19
Rot. Bonds4

About 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene

10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene (PubChem CID 23643637) has the molecular formula C58H44N2S3Se and a molecular weight of 944.16 g/mol. Its IUPAC name is 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene.

Molecular Properties

Compound Name10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene
PubChem CID23643637
Molecular FormulaC58H44N2S3Se
Molecular Weight944.16 g/mol
Exact Mass944.18
IUPAC Name10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c4ccc(s4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[se]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C58H44N2S3Se/c1-33-29-35(3)53(36(4)30-33)57-43-19-17-41(59-43)55(39-13-9-7-10-14-39)49-25-23-47(62-49)45-21-22-46(61-45)48-24-26-50(63-48)56(40-15-11-8-12-16-40)42-18-20-44(60-42)58(52-28-27-51(57)64-52)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3/b47-45-,48-46+,55-41+,55-49+,56-42+,56-50+,57-43+,57-51+,58-44-,58-52+
InChIKeyGMRXIUXHIIILKV-CMCAIFRHSA-N
XLogP17.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.16
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene with MolForge

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Related Compounds

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22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene
CID 132532682
2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 10908590
4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenol
CID 135405326
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
2,7,12,17-tetraphenyl-21-thia-23-tellura-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 101188630
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
7-(3-bromophenyl)-2,12,17-tris(4-methylphenyl)-21-oxa-23-thia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 11400006
hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031

Frequently Asked Questions

What is the IUPAC name of 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene?
The IUPAC name of 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene (CID 23643637) is 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene.
What is the SMILES notation for 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene?
The canonical SMILES for 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene is Cc1cc(C)c(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c4ccc(s4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[se]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene?
The InChIKey is GMRXIUXHIIILKV-CMCAIFRHSA-N. The full InChI is InChI=1S/C58H44N2S3Se/c1-33-29-35(3)53(36(4)30-33)57-43-19-17-41(59-43)55(39-13-9-7-10-14-39)49-25-23-47(62-49)45-21-22-46(61-45)48-24-26-50(63-48)56(40-15-11-8-12-16-40)42-18-20-44(60-42)58(52-28-27-51(57)64-52)54-37(5)31-34(2)32-38(54)6/h7-32H,1-6H3/b47-45-,48-46+,55-41+,55-49+,56-42+,56-50+,57-43+,57-51+,58-44-,58-52+.
What are the key properties of 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene?
10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene has a molecular weight of 944.16 g/mol, XLogP of 17.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,25-diphenyl-15,20-bis(2,4,6-trimethylphenyl)-29,33,34-trithia-31-selena-30,32-diazaheptacyclo[24.2.1.12,5.16,9.111,14.116,19.121,24]tetratriaconta-1,3,5,7,9,11(32),12,14,16,18,20,22,24(30),25,27-pentadecaene is sourced from PubChem (CID 23643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).