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

C44H28N2STe — CID 101188630

IUPAC2,7,12,17-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
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([te]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H28N2STe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)43(31-17-9-3-10-18-31)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-22-34(46-36)42(30-15-7-2-8-16-30)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyQABUMLJFSZZQNR-SSPSIBDESA-N
MW744.39 g/mol
LogP11.79
Rot. Bonds4

About 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

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 (PubChem CID 101188630) has the molecular formula C44H28N2STe and a molecular weight of 744.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,7,12,17-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
PubChem CID101188630
Molecular FormulaC44H28N2STe
Molecular Weight744.39 g/mol
Exact Mass746.10
IUPAC Name2,7,12,17-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
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([te]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H28N2STe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)43(31-17-9-3-10-18-31)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-22-34(46-36)42(30-15-7-2-8-16-30)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyQABUMLJFSZZQNR-SSPSIBDESA-N
XLogP11.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.39
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,11,16,21-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
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
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
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
triphenyl-[3-[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)phenoxy]propyl]phosphanium
CID 71508569
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([te]3)c2-c2ccccc2)C=C1.
What is the InChIKey of 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?
The InChIKey is QABUMLJFSZZQNR-SSPSIBDESA-N. The full InChI is InChI=1S/C44H28N2STe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)43(31-17-9-3-10-18-31)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-22-34(46-36)42(30-15-7-2-8-16-30)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-.
What are the key properties of 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?
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 has a molecular weight of 744.39 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).