12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

C72H43N3O3 — CID 166048758

IUPAC12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(N(c4ccccc4)c4ccc5ccc6c7ccc(N(c8ccccc8)c8ccc9oc%10c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cccc%10c9c8)c8c9oc%10ccccc%10c9n(c6c5c4)c78)cc23)c([2H])c1[2H]
InChIInChI=1S/C72H43N3O3/c1-5-17-44(18-6-1)52-26-15-28-56-60-42-50(34-39-64(60)76-70(52)56)73(47-21-9-3-10-22-47)49-33-31-46-32-36-54-55-37-38-62(66-68(55)75(67(54)59(46)41-49)69-58-25-13-14-30-63(58)78-72(66)69)74(48-23-11-4-12-24-48)51-35-40-65-61(43-51)57-29-16-27-53(71(57)77-65)45-19-7-2-8-20-45/h1-43H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyMTERKHXRZNUCOX-TZAYFOPYSA-N
MW1008.22 g/mol
LogP20.81
Rot. Bonds8

About 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (PubChem CID 166048758) has the molecular formula C72H43N3O3 and a molecular weight of 1008.22 g/mol. Its IUPAC name is 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.

Molecular Properties

Compound Name12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
PubChem CID166048758
Molecular FormulaC72H43N3O3
Molecular Weight1008.22 g/mol
Exact Mass1007.39
IUPAC Name12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(N(c4ccccc4)c4ccc5ccc6c7ccc(N(c8ccccc8)c8ccc9oc%10c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cccc%10c9c8)c8c9oc%10ccccc%10c9n(c6c5c4)c78)cc23)c([2H])c1[2H]
InChIInChI=1S/C72H43N3O3/c1-5-17-44(18-6-1)52-26-15-28-56-60-42-50(34-39-64(60)76-70(52)56)73(47-21-9-3-10-22-47)49-33-31-46-32-36-54-55-37-38-62(66-68(55)75(67(54)59(46)41-49)69-58-25-13-14-30-63(58)78-72(66)69)74(48-23-11-4-12-24-48)51-35-40-65-61(43-51)57-29-16-27-53(71(57)77-65)45-19-7-2-8-20-45/h1-43H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyMTERKHXRZNUCOX-TZAYFOPYSA-N
XLogP20.81
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.22
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine with MolForge

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Related Compounds

5-N,18-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
CID 156626008
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
7-N,20-N-bis(3-methylphenyl)-7-N,20-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2(11),3,5,7,9,13,15,17,19,21-undecaene-7,20-diamine
CID 156626056
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 168809728
N-(3-phenylphenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737795
3-N-dibenzofuran-2-yl-1-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605105
3-N-[3-(N-dibenzofuran-2-yl-3-dibenzofuran-4-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 134198198
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-6-phenyldibenzofuran-4-amine
CID 167396753
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738760
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821403
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine;4-dibenzofuran-2-yl-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-amine;4-dibenzofuran-2-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylnaphthalen-1-amine;4-dibenzofuran-2-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyldibenzofuran-2-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 158415656
N-(3-dibenzofuran-4-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 172502116

Frequently Asked Questions

What is the IUPAC name of 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?
The IUPAC name of 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (CID 166048758) is 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.
What is the SMILES notation for 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?
The canonical SMILES for 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2ccc(N(c4ccccc4)c4ccc5ccc6c7ccc(N(c8ccccc8)c8ccc9oc%10c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cccc%10c9c8)c8c9oc%10ccccc%10c9n(c6c5c4)c78)cc23)c([2H])c1[2H].
What is the InChIKey of 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?
The InChIKey is MTERKHXRZNUCOX-TZAYFOPYSA-N. The full InChI is InChI=1S/C72H43N3O3/c1-5-17-44(18-6-1)52-26-15-28-56-60-42-50(34-39-64(60)76-70(52)56)73(47-21-9-3-10-22-47)49-33-31-46-32-36-54-55-37-38-62(66-68(55)75(67(54)59(46)41-49)69-58-25-13-14-30-63(58)78-72(66)69)74(48-23-11-4-12-24-48)51-35-40-65-61(43-51)57-29-16-27-53(71(57)77-65)45-19-7-2-8-20-45/h1-43H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D.
What are the key properties of 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?
12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine has a molecular weight of 1008.22 g/mol, XLogP of 20.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,22-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-12-N,22-N-diphenyl-9-oxa-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.019,24]hexacosa-2(10),3,5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is sourced from PubChem (CID 166048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).