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

C48H31N3S2 — CID 10509030

IUPAC6,11,16,21-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
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(s3)c2-c2ccccc2)C=C1
InChIInChI=1S/C48H31N3S2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-
InChIKeyHRDOAHZNBLCKIX-QNJFGUTCSA-N
MW713.93 g/mol
LogP13.83
Rot. Bonds4

About 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

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 (PubChem CID 10509030) has the molecular formula C48H31N3S2 and a molecular weight of 713.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11,16,21-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
PubChem CID10509030
Molecular FormulaC48H31N3S2
Molecular Weight713.93 g/mol
Exact Mass713.20
IUPAC Name6,11,16,21-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
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(s3)c2-c2ccccc2)C=C1
InChIInChI=1S/C48H31N3S2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-
InChIKeyHRDOAHZNBLCKIX-QNJFGUTCSA-N
XLogP13.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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

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
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
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
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
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
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
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 135936904
6,11,16,21-tetraphenyl-26,28-dioxa-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 10770836
2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene
CID 10191051
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
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c3ccc([nH]3)c(-c3ccccc3)c3ccc(s3)c2-c2ccccc2)C=C1.
What is the InChIKey of 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?
The InChIKey is HRDOAHZNBLCKIX-QNJFGUTCSA-N. The full InChI is InChI=1S/C48H31N3S2/c1-5-13-31(14-6-1)45-37-23-21-35(49-37)36-22-24-38(50-36)46(32-15-7-2-8-16-32)42-28-30-44(53-42)48(34-19-11-4-12-20-34)40-26-25-39(51-40)47(33-17-9-3-10-18-33)43-29-27-41(45)52-43/h1-30,49H/b36-35-,45-37-,45-41-,46-38-,46-42-,47-39-,47-43-,48-40-,48-44-.
What are the key properties of 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?
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 has a molecular weight of 713.93 g/mol, XLogP of 13.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10509030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).