23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

C66H40N2O4 — CID 171728806

IUPAC23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4oc6cc7cc(N(c8ccc9ccoc9c8-c8ccccc8)c8c([2H])c([2H])c([2H])c([2H])c8[2H])ccc7cc6c4cc35)ccc3ccoc23)c([2H])c1[2H]
InChIInChI=1S/C66H40N2O4/c1-5-13-41(14-6-1)63-57(27-23-43-29-31-69-65(43)63)67(49-17-9-3-10-18-49)51-25-21-45-35-53-55-39-56-54-36-46-22-26-52(34-48(46)38-60(54)72-62(56)40-61(55)71-59(53)37-47(45)33-51)68(50-19-11-4-12-20-50)58-28-24-44-30-32-70-66(44)64(58)42-15-7-2-8-16-42/h1-40H/i1D,4D,5D,6D,11D,12D,13D,14D,19D,20D
InChIKeyHLVFCMIXSBQYAY-IPJOSHQWSA-N
MW935.12 g/mol
LogP19.56
Rot. Bonds8

About 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine

23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (PubChem CID 171728806) has the molecular formula C66H40N2O4 and a molecular weight of 935.12 g/mol. Its IUPAC name is 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.

Molecular Properties

Compound Name23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
PubChem CID171728806
Molecular FormulaC66H40N2O4
Molecular Weight935.12 g/mol
Exact Mass934.36
IUPAC Name23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4oc6cc7cc(N(c8ccc9ccoc9c8-c8ccccc8)c8c([2H])c([2H])c([2H])c([2H])c8[2H])ccc7cc6c4cc35)ccc3ccoc23)c([2H])c1[2H]
InChIInChI=1S/C66H40N2O4/c1-5-13-41(14-6-1)63-57(27-23-43-29-31-69-65(43)63)67(49-17-9-3-10-18-49)51-25-21-45-35-53-55-39-56-54-36-46-22-26-52(34-48(46)38-60(54)72-62(56)40-61(55)71-59(53)37-47(45)33-51)68(50-19-11-4-12-20-50)58-28-24-44-30-32-70-66(44)64(58)42-15-7-2-8-16-42/h1-40H/i1D,4D,5D,6D,11D,12D,13D,14D,19D,20D
InChIKeyHLVFCMIXSBQYAY-IPJOSHQWSA-N
XLogP19.56
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine with MolForge

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Related Compounds

7-N,17-N-diphenyl-7-N,17-N-bis(1-phenylnaphthalen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 171728091
9-N,23-N-diphenyl-9-N,23-N-bis(2-phenylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361206
3,10-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,17-N,17-N-triphenyl-6-N-(6-phenyl-1-benzofuran-5-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2,4(9),5,7,10,13,15,17,19-decaene-6,17-diamine
CID 171728088
9-N,23-N-bis(2,4-diphenylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360309
9-N,23-N-di(dibenzofuran-1-yl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361145
9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(1-phenylnaphthalen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 171728913
9-N,23-N-bis(2,5-dimethylphenyl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155359583
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(1-phenyldibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 171728710
2-N,9-N-dinaphthalen-1-yl-2-N,9-N-diphenylnaphtho[2,3-b][1]benzofuran-2,9-diamine
CID 139573022
7-N,17-N,17-N-tris(2-phenylphenyl)-7-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753210
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032595
9-N,23-N-bis(2-methyl-5-phenylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360305

Frequently Asked Questions

What is the IUPAC name of 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?
The IUPAC name of 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine (CID 171728806) is 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine.
What is the SMILES notation for 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?
The canonical SMILES for 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is [2H]c1c([2H])c([2H])c(-c2c(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4oc6cc7cc(N(c8ccc9ccoc9c8-c8ccccc8)c8c([2H])c([2H])c([2H])c([2H])c8[2H])ccc7cc6c4cc35)ccc3ccoc23)c([2H])c1[2H].
What is the InChIKey of 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?
The InChIKey is HLVFCMIXSBQYAY-IPJOSHQWSA-N. The full InChI is InChI=1S/C66H40N2O4/c1-5-13-41(14-6-1)63-57(27-23-43-29-31-69-65(43)63)67(49-17-9-3-10-18-49)51-25-21-45-35-53-55-39-56-54-36-46-22-26-52(34-48(46)38-60(54)72-62(56)40-61(55)71-59(53)37-47(45)33-51)68(50-19-11-4-12-20-50)58-28-24-44-30-32-70-66(44)64(58)42-15-7-2-8-16-42/h1-40H/i1D,4D,5D,6D,11D,12D,13D,14D,19D,20D.
What are the key properties of 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine?
23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine has a molecular weight of 935.12 g/mol, XLogP of 19.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-N-(2,3,4,5,6-pentadeuteriophenyl)-9-N-[7-(2,3,4,5,6-pentadeuteriophenyl)-1-benzofuran-6-yl]-9-N-phenyl-23-N-(7-phenyl-1-benzofuran-6-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine is sourced from PubChem (CID 171728806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).