4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol

C35H20N2OS — CID 156501479

IUPAC4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol
SMILESOc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1
InChIInChI=1S/C35H20N2OS/c38-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)37-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)39-34(27)35(37)36-32/h1-19,38H
InChIKeyMJSTYGWXWZBIJN-UHFFFAOYSA-N
MW516.63 g/mol
LogP9.69
Rot. Bonds1

About 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol

4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol (PubChem CID 156501479) has the molecular formula C35H20N2OS and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol.

Molecular Properties

Compound Name4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol
PubChem CID156501479
Molecular FormulaC35H20N2OS
Molecular Weight516.63 g/mol
Exact Mass516.13
IUPAC Name4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol
SMILESOc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1
InChIInChI=1S/C35H20N2OS/c38-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)37-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)39-34(27)35(37)36-32/h1-19,38H
InChIKeyMJSTYGWXWZBIJN-UHFFFAOYSA-N
XLogP9.69
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol with MolForge

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Related Compounds

19-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156501477
3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 175778073
4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenol
CID 156501474
4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-10-yl)-2-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-10-yl)phenyl]phenol
CID 165178505
4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenol
CID 156501500
16-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514827
16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515302
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 156515234
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene
CID 156901260
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
2,4-dinaphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 163645443
4-naphtho[1,2-b][1]benzothiol-5-ylphenol
CID 132532889

Frequently Asked Questions

What is the IUPAC name of 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol?
The IUPAC name of 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol (CID 156501479) is 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol.
What is the SMILES notation for 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol?
The canonical SMILES for 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol is Oc1ccc(-c2cc3cc4ccccc4cc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1.
What is the InChIKey of 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol?
The InChIKey is MJSTYGWXWZBIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2OS/c38-25-12-9-21(10-13-25)29-19-24-17-22-6-1-2-7-23(22)18-28(24)32-33(29)37-16-15-27-31-26-8-4-3-5-20(26)11-14-30(31)39-34(27)35(37)36-32/h1-19,38H.
What are the key properties of 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol?
4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol has a molecular weight of 516.63 g/mol, XLogP of 9.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenol is sourced from PubChem (CID 156501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).