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

C31H18N2OS — CID 156501474

IUPAC4-(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
SMILESOc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C31H18N2OS/c34-22-12-9-19(10-13-22)25-17-33-26-14-11-18-5-3-4-8-23(18)29(26)32-31(33)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)35-30/h1-17,34H
InChIKeyBTFJEQQMACCVGE-UHFFFAOYSA-N
MW466.57 g/mol
LogP8.53
Rot. Bonds1

About 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

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 (PubChem CID 156501474) has the molecular formula C31H18N2OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID156501474
Molecular FormulaC31H18N2OS
Molecular Weight466.57 g/mol
Exact Mass466.11
IUPAC Name4-(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
SMILESOc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C31H18N2OS/c34-22-12-9-19(10-13-22)25-17-33-26-14-11-18-5-3-4-8-23(18)29(26)32-31(33)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)35-30/h1-17,34H
InChIKeyBTFJEQQMACCVGE-UHFFFAOYSA-N
XLogP8.53
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
16-[4-[4-(4-phenylphenyl)naphthalen-1-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),4,6,8,10,12,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514716
12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-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-undecaene
CID 156515368
4-(3-methylbenzo[e]benzimidazol-2-yl)phenol
CID 135727095
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
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
CID 166845222
2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845381
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
15-phenyl-13-(11-phenylbenzo[c]carbazol-7-yl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is BTFJEQQMACCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2OS/c34-22-12-9-19(10-13-22)25-17-33-26-14-11-18-5-3-4-8-23(18)29(26)32-31(33)30-28(25)24-15-20-6-1-2-7-21(20)16-27(24)35-30/h1-17,34H.
What are the key properties of 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?
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 has a molecular weight of 466.57 g/mol, XLogP of 8.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenol is sourced from PubChem (CID 156501474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).