2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine

C59H33NS — CID 164944440

IUPAC2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
SMILESc1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cccc7c(-c8cccc(-c9cccc%10c9sc9ccccc9%10)n8)ccc(c23)c76)c54)cc1
InChIInChI=1S/C59H33NS/c1-3-15-34(16-4-1)52-48-33-47-37-20-8-7-19-36(37)40-22-11-26-44(55(40)47)56(48)53(35-17-5-2-6-18-35)58-45-27-12-23-41-38(31-32-46(54(41)45)57(52)58)49-28-14-29-50(60-49)43-25-13-24-42-39-21-9-10-30-51(39)61-59(42)43/h1-33H
InChIKeyXXOFQKKFUWICBH-UHFFFAOYSA-N
MW787.99 g/mol
LogP17.07
Rot. Bonds4

About 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine

2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine (PubChem CID 164944440) has the molecular formula C59H33NS and a molecular weight of 787.99 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
PubChem CID164944440
Molecular FormulaC59H33NS
Molecular Weight787.99 g/mol
Exact Mass787.23
IUPAC Name2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
SMILESc1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cccc7c(-c8cccc(-c9cccc%10c9sc9ccccc9%10)n8)ccc(c23)c76)c54)cc1
InChIInChI=1S/C59H33NS/c1-3-15-34(16-4-1)52-48-33-47-37-20-8-7-19-36(37)40-22-11-26-44(55(40)47)56(48)53(35-17-5-2-6-18-35)58-45-27-12-23-41-38(31-32-46(54(41)45)57(52)58)49-28-14-29-50(60-49)43-25-13-24-42-39-21-9-10-30-51(39)61-59(42)43/h1-33H
InChIKeyXXOFQKKFUWICBH-UHFFFAOYSA-N
XLogP17.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-6-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
CID 157409928
2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene
CID 164944459
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
3,15-diphenyl-10-(6-phenylnaphthalen-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 153419758
3,15-diphenyl-10-(2-phenylnaphthalen-1-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068268
2-(13-phenyl-6-pyridin-2-yl-16-heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3(26),4,6,8,10,12,14,16,18(25),19,21,23-tridecaenyl)pyridine
CID 68642568
N-[4-(6-dibenzothiophen-4-yl-2-pyridinyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121261358
10-(3,5-diphenylphenyl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 176760214
2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
CID 137393507
4,6-di(dibenzothiophen-4-yl)-2-(4-naphthalen-1-yl-2,3-diphenylphenyl)pyrimidine
CID 167349090
3,10,15,20,23-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068216

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?
The IUPAC name of 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine (CID 164944440) is 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?
The canonical SMILES for 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine is c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cccc7c(-c8cccc(-c9cccc%10c9sc9ccccc9%10)n8)ccc(c23)c76)c54)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?
The InChIKey is XXOFQKKFUWICBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33NS/c1-3-15-34(16-4-1)52-48-33-47-37-20-8-7-19-36(37)40-22-11-26-44(55(40)47)56(48)53(35-17-5-2-6-18-35)58-45-27-12-23-41-38(31-32-46(54(41)45)57(52)58)49-28-14-29-50(60-49)43-25-13-24-42-39-21-9-10-30-51(39)61-59(42)43/h1-33H.
What are the key properties of 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?
2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine has a molecular weight of 787.99 g/mol, XLogP of 17.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-6-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)pyridine is sourced from PubChem (CID 164944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).