benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene

C67H46ClIN8OS3 — CID 158313554

IUPACbenzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene
SMILESCOc1ccc2sc3ccccc3c2c1.Clc1ncccc1I.Nc1ccccc1N.c1ccc2[nH]c(-c3ccc4sc5ccccc5c4c3)nc2c1.c1ccc2c(c1)nc1c3cc4c(cc3c3ncccc3n21)sc1ccccc14
InChIInChI=1S/C24H13N3S.C19H12N2S.C13H10OS.C6H8N2.C5H3ClIN/c1-4-10-21-14(6-1)15-12-17-16(13-22(15)28-21)23-20(9-5-11-25-23)27-19-8-3-2-7-18(19)26-24(17)27;1-4-8-17-13(5-1)14-11-12(9-10-18(14)22-17)19-20-15-6-2-3-7-16(15)21-19;1-14-9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-13H;1-11H,(H,20,21);2-8H,1H3;1-4H,7-8H2;1-3H
InChIKeyGNYZCWCLANQKMZ-UHFFFAOYSA-N
MW1237.72 g/mol
LogP19.41
Rot. Bonds2

About benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene

benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene (PubChem CID 158313554) has the molecular formula C67H46ClIN8OS3 and a molecular weight of 1237.72 g/mol. Its IUPAC name is benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene
PubChem CID158313554
Molecular FormulaC67H46ClIN8OS3
Molecular Weight1237.72 g/mol
Exact Mass1236.17
IUPAC Namebenzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene
SMILESCOc1ccc2sc3ccccc3c2c1.Clc1ncccc1I.Nc1ccccc1N.c1ccc2[nH]c(-c3ccc4sc5ccccc5c4c3)nc2c1.c1ccc2c(c1)nc1c3cc4c(cc3c3ncccc3n21)sc1ccccc14
InChIInChI=1S/C24H13N3S.C19H12N2S.C13H10OS.C6H8N2.C5H3ClIN/c1-4-10-21-14(6-1)15-12-17-16(13-22(15)28-21)23-20(9-5-11-25-23)27-19-8-3-2-7-18(19)26-24(17)27;1-4-8-17-13(5-1)14-11-12(9-10-18(14)22-17)19-20-15-6-2-3-7-16(15)21-19;1-14-9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-13H;1-11H,(H,20,21);2-8H,1H3;1-4H,7-8H2;1-3H
InChIKeyGNYZCWCLANQKMZ-UHFFFAOYSA-N
XLogP19.41
TPSA133.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.72
LogP ≤ 519.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-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

benzene-1,2-diamine;3-(1H-benzimidazol-2-yl)-9-phenylcarbazole;2-chloro-3-iodopyridine;3-methoxy-9-phenylcarbazole;20-phenyl-3,10,15,20-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene
CID 157463111
2-chloro-3-iodopyridine;10-(2,3-dihydro-1H-benzimidazol-2-yl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole;17-phenyl-8-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23,25,27,30(35),31,33-hexadecaene
CID 158590352
26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503874
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503873
17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71229593
20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
4-[(12-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610262
2-(4-pyrimidin-2-yloxyphenyl)-1H-benzimidazole
CID 168553556
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950178

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene?
The IUPAC name of benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene (CID 158313554) is benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene.
What is the SMILES notation for benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene?
The canonical SMILES for benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene is COc1ccc2sc3ccccc3c2c1.Clc1ncccc1I.Nc1ccccc1N.c1ccc2[nH]c(-c3ccc4sc5ccccc5c4c3)nc2c1.c1ccc2c(c1)nc1c3cc4c(cc3c3ncccc3n21)sc1ccccc14.
What is the InChIKey of benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene?
The InChIKey is GNYZCWCLANQKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S.C19H12N2S.C13H10OS.C6H8N2.C5H3ClIN/c1-4-10-21-14(6-1)15-12-17-16(13-22(15)28-21)23-20(9-5-11-25-23)27-19-8-3-2-7-18(19)26-24(17)27;1-4-8-17-13(5-1)14-11-12(9-10-18(14)22-17)19-20-15-6-2-3-7-16(15)21-19;1-14-9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13;7-5-3-1-2-4-6(5)8;6-5-4(7)2-1-3-8-5/h1-13H;1-11H,(H,20,21);2-8H,1H3;1-4H,7-8H2;1-3H.
What are the key properties of benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene?
benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene has a molecular weight of 1237.72 g/mol, XLogP of 19.41, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-chloro-3-iodopyridine;2-dibenzothiophen-2-yl-1H-benzimidazole;2-methoxydibenzothiophene;20-thia-3,10,15-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11(16),12,14,18,21,23,25,27-tridecaene is sourced from PubChem (CID 158313554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).