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

C72H44ClIN8S2 — CID 158590352

IUPAC2-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
SMILESClc1ncccc1I.c1ccc(-n2c3cc(C4Nc5ccccc5N4)ccc3c3ccc4sc5ccccc5c4c32)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C36H20N4S.C31H21N3S.C5H3ClIN/c1-2-9-21(10-3-1)39-30-20-26-25(34-29(14-8-18-37-34)40-28-13-6-5-12-27(28)38-36(26)40)19-24(30)22-16-17-32-33(35(22)39)23-11-4-7-15-31(23)41-32;1-2-8-20(9-3-1)34-26-18-19(31-32-24-11-5-6-12-25(24)33-31)14-15-21(26)22-16-17-28-29(30(22)34)23-10-4-7-13-27(23)35-28;6-5-4(7)2-1-3-8-5/h1-20H;1-18,31-33H;1-3H
InChIKeyHUJGDHCOQDLDBN-UHFFFAOYSA-N
MW1247.69 g/mol
LogP20.68
Rot. Bonds3

About 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

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 (PubChem CID 158590352) has the molecular formula C72H44ClIN8S2 and a molecular weight of 1247.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158590352
Molecular FormulaC72H44ClIN8S2
Molecular Weight1247.69 g/mol
Exact Mass1246.19
IUPAC Name2-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
SMILESClc1ncccc1I.c1ccc(-n2c3cc(C4Nc5ccccc5N4)ccc3c3ccc4sc5ccccc5c4c32)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C36H20N4S.C31H21N3S.C5H3ClIN/c1-2-9-21(10-3-1)39-30-20-26-25(34-29(14-8-18-37-34)40-28-13-6-5-12-27(28)38-36(26)40)19-24(30)22-16-17-32-33(35(22)39)23-11-4-7-15-31(23)41-32;1-2-8-20(9-3-1)34-26-18-19(31-32-24-11-5-6-12-25(24)33-31)14-15-21(26)22-16-17-28-29(30(22)34)23-10-4-7-13-27(23)35-28;6-5-4(7)2-1-3-8-5/h1-20H;1-18,31-33H;1-3H
InChIKeyHUJGDHCOQDLDBN-UHFFFAOYSA-N
XLogP20.68
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.69
LogP ≤ 520.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene
CID 157145948
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
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
17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene
CID 160899204
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
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
3,7-diphenyl-3,7,22,24,29,34-hexazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160933180
13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 157079456
32-phenyl-4-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;32-phenyl-10-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;33-phenyl-4-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-10-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 162012477
12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
CID 126577919
10-(1H-imidazol-2-yl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 140956696
7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ncccc1I.c1ccc(-n2c3cc(C4Nc5ccccc5N4)ccc3c3ccc4sc5ccccc5c4c32)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5sc6ccccc6c5c32)c2ncccc2n2c3ccccc3nc42)cc1.
What is the InChIKey of 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?
The InChIKey is HUJGDHCOQDLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4S.C31H21N3S.C5H3ClIN/c1-2-9-21(10-3-1)39-30-20-26-25(34-29(14-8-18-37-34)40-28-13-6-5-12-27(28)38-36(26)40)19-24(30)22-16-17-32-33(35(22)39)23-11-4-7-15-31(23)41-32;1-2-8-20(9-3-1)34-26-18-19(31-32-24-11-5-6-12-25(24)33-31)14-15-21(26)22-16-17-28-29(30(22)34)23-10-4-7-13-27(23)35-28;6-5-4(7)2-1-3-8-5/h1-20H;1-18,31-33H;1-3H.
What are the key properties of 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?
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 has a molecular weight of 1247.69 g/mol, XLogP of 20.68, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158590352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).