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

C62H34N4OS2 — CID 165178505

IUPAC4-(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
SMILESOc1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1-c1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1
InChIInChI=1S/C62H34N4OS2/c67-54-22-19-40(42-14-6-10-39-31-51-53(33-48(39)42)66-28-26-46-58-44-12-4-2-8-35(44)21-24-56(58)69-60(46)62(66)64-51)29-49(54)37-17-15-36(16-18-37)41-13-5-9-38-30-50-52(32-47(38)41)65-27-25-45-57-43-11-3-1-7-34(43)20-23-55(57)68-59(45)61(65)63-50/h1-33,67H
InChIKeyJSMFDTFWIBDEOI-UHFFFAOYSA-N
MW915.12 g/mol
LogP17.34
Rot. Bonds3

About 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

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 (PubChem CID 165178505) has the molecular formula C62H34N4OS2 and a molecular weight of 915.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID165178505
Molecular FormulaC62H34N4OS2
Molecular Weight915.12 g/mol
Exact Mass914.22
IUPAC Name4-(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
SMILESOc1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1-c1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1
InChIInChI=1S/C62H34N4OS2/c67-54-22-19-40(42-14-6-10-39-31-51-53(33-48(39)42)66-28-26-46-58-44-12-4-2-8-35(44)21-24-56(58)69-60(46)62(66)64-51)29-49(54)37-17-15-36(16-18-37)41-13-5-9-38-30-50-52(32-47(38)41)65-27-25-45-57-43-11-3-1-7-34(43)20-23-55(57)68-59(45)61(65)63-50/h1-33,67H
InChIKeyJSMFDTFWIBDEOI-UHFFFAOYSA-N
XLogP17.34
TPSA54.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.12
LogP ≤ 517.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621521
10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156792805
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
9-[5-[4-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500346
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
9,9-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189917
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 139506386
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1-c1ccc(-c2cccc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1.
What is the InChIKey of 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?
The InChIKey is JSMFDTFWIBDEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4OS2/c67-54-22-19-40(42-14-6-10-39-31-51-53(33-48(39)42)66-28-26-46-58-44-12-4-2-8-35(44)21-24-56(58)69-60(46)62(66)64-51)29-49(54)37-17-15-36(16-18-37)41-13-5-9-38-30-50-52(32-47(38)41)65-27-25-45-57-43-11-3-1-7-34(43)20-23-55(57)68-59(45)61(65)63-50/h1-33,67H.
What are the key properties of 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?
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 has a molecular weight of 915.12 g/mol, XLogP of 17.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165178505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).