6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

C45H30N8O — CID 136656733

IUPAC6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
SMILESc1ccc(C(Oc2ccc3c4[nH]c(c3c2)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=N4)c2ccccc2)cc1
InChIInChI=1S/C45H30N8O/c1-3-13-26(14-4-1)37(27-15-5-2-6-16-27)54-28-23-24-35-36(25-28)45-52-43-34-22-12-11-21-33(34)41(50-43)48-39-30-18-8-7-17-29(30)38(46-39)47-40-31-19-9-10-20-32(31)42(49-40)51-44(35)53-45/h1-25,37H,(H4,46,47,48,49,50,51,52,53)
InChIKeyMIVWKWUHLHQYAD-UHFFFAOYSA-N
MW698.79 g/mol
LogP8.90
Rot. Bonds4

About 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene (PubChem CID 136656733) has the molecular formula C45H30N8O and a molecular weight of 698.79 g/mol. Its IUPAC name is 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene.

Molecular Properties

Compound Name6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
PubChem CID136656733
Molecular FormulaC45H30N8O
Molecular Weight698.79 g/mol
Exact Mass698.25
IUPAC Name6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
SMILESc1ccc(C(Oc2ccc3c4[nH]c(c3c2)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=N4)c2ccccc2)cc1
InChIInChI=1S/C45H30N8O/c1-3-13-26(14-4-1)37(27-15-5-2-6-16-27)54-28-23-24-35-36(25-28)45-52-43-34-22-12-11-21-33(34)41(50-43)48-39-30-18-8-7-17-29(30)38(46-39)47-40-31-19-9-10-20-32(31)42(49-40)51-44(35)53-45/h1-25,37H,(H4,46,47,48,49,50,51,52,53)
InChIKeyMIVWKWUHLHQYAD-UHFFFAOYSA-N
XLogP8.90
TPSA121.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene with MolForge

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Related Compounds

15-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135501260
20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
CID 173131489
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
8-[3H-benzo[e]indol-1-yl(phenyl)methoxy]-1-(1-phenylethyl)-3H-benzo[e]indole
CID 139351946
4-[phenoxy(phenyl)methyl]phenol
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CID 7434051
6-benzhydryloxy-1,3,5-triazine-2,4-diamine
CID 71405341
5-[phenoxy(phenyl)methyl]-2H-tetrazole
CID 19975916
2-triphenylen-2-yloxytriphenylene
CID 142787718
8-benzhydryloxy-5-methoxyquinoline-6,7-dicarboxylic acid
CID 150124520
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CID 178012555

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?
The IUPAC name of 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene (CID 136656733) is 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene.
What is the SMILES notation for 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?
The canonical SMILES for 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene is c1ccc(C(Oc2ccc3c4[nH]c(c3c2)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=N4)c2ccccc2)cc1.
What is the InChIKey of 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?
The InChIKey is MIVWKWUHLHQYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N8O/c1-3-13-26(14-4-1)37(27-15-5-2-6-16-27)54-28-23-24-35-36(25-28)45-52-43-34-22-12-11-21-33(34)41(50-43)48-39-30-18-8-7-17-29(30)38(46-39)47-40-31-19-9-10-20-32(31)42(49-40)51-44(35)53-45/h1-25,37H,(H4,46,47,48,49,50,51,52,53).
What are the key properties of 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene?
6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene has a molecular weight of 698.79 g/mol, XLogP of 8.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryloxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene is sourced from PubChem (CID 136656733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).