26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene

C26H11F5N4S2 — CID 139756035

IUPAC26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene
SMILESFc1c(F)c(F)c(-c2c3c4[nH]c2cc2nc(cc5ccc(cc6nc(c4SS3)C=C6)[nH]5)C=C2)c(F)c1F
InChIInChI=1S/C26H11F5N4S2/c27-19-18(20(28)22(30)23(31)21(19)29)17-16-9-14-4-3-11(33-14)7-10-1-2-12(32-10)8-13-5-6-15(34-13)25-24(35-16)26(17)37-36-25/h1-9,32,35H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,25-15+
InChIKeySOHWHUAKDRDQPY-QTVSFXECSA-N
MW538.53 g/mol
LogP8.13
Rot. Bonds1

About 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene

26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene (PubChem CID 139756035) has the molecular formula C26H11F5N4S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene.

Molecular Properties

Compound Name26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene
PubChem CID139756035
Molecular FormulaC26H11F5N4S2
Molecular Weight538.53 g/mol
Exact Mass538.03
IUPAC Name26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene
SMILESFc1c(F)c(F)c(-c2c3c4[nH]c2cc2nc(cc5ccc(cc6nc(c4SS3)C=C6)[nH]5)C=C2)c(F)c1F
InChIInChI=1S/C26H11F5N4S2/c27-19-18(20(28)22(30)23(31)21(19)29)17-16-9-14-4-3-11(33-14)7-10-1-2-12(32-10)8-13-5-6-15(34-13)25-24(35-16)26(17)37-36-25/h1-9,32,35H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,25-15+
InChIKeySOHWHUAKDRDQPY-QTVSFXECSA-N
XLogP8.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene 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

15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 87223588
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
8-bromo-2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 142760254
iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 173084428
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
15-methyl-21,22-dihydroporphyrin
CID 58018116
10-iodo-21,22-dihydroporphyrin
CID 173057969

Frequently Asked Questions

What is the IUPAC name of 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene?
The IUPAC name of 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene (CID 139756035) is 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene.
What is the SMILES notation for 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene?
The canonical SMILES for 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene is Fc1c(F)c(F)c(-c2c3c4[nH]c2cc2nc(cc5ccc(cc6nc(c4SS3)C=C6)[nH]5)C=C2)c(F)c1F.
What is the InChIKey of 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene?
The InChIKey is SOHWHUAKDRDQPY-QTVSFXECSA-N. The full InChI is InChI=1S/C26H11F5N4S2/c27-19-18(20(28)22(30)23(31)21(19)29)17-16-9-14-4-3-11(33-14)7-10-1-2-12(32-10)8-13-5-6-15(34-13)25-24(35-16)26(17)37-36-25/h1-9,32,35H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,25-15+.
What are the key properties of 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene?
26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene has a molecular weight of 538.53 g/mol, XLogP of 8.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene is sourced from PubChem (CID 139756035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).