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

C72H47N3O2 — CID 156626056

IUPAC7-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(N(c4cccc(C)c4)c4ccc5cc6c7ccc(N(c8cccc(C)c8)c8cccc9c8oc8c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])cccc89)c8c9ccccc9n(c6cc5c4)c78)cccc23)c([2H])c1[2H]
InChIInChI=1S/C72H47N3O2/c1-44-17-11-23-50(39-44)73(64-33-15-30-58-56-28-13-26-53(69(56)76-71(58)64)46-19-5-3-6-20-46)52-36-35-48-42-61-55-37-38-63(67-60-25-9-10-32-62(60)75(68(55)67)66(61)43-49(48)41-52)74(51-24-12-18-45(2)40-51)65-34-16-31-59-57-29-14-27-54(70(57)77-72(59)65)47-21-7-4-8-22-47/h3-43H,1-2H3/i3D,4D,5D,6D,7D,8D,19D,20D,21D,22D
InChIKeySXAVHDVPANAWPS-DJUFNVPZSA-N
MW996.25 g/mol
LogP20.68
Rot. Bonds8

About 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

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 (PubChem CID 156626056) has the molecular formula C72H47N3O2 and a molecular weight of 996.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID156626056
Molecular FormulaC72H47N3O2
Molecular Weight996.25 g/mol
Exact Mass995.43
IUPAC Name7-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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(N(c4cccc(C)c4)c4ccc5cc6c7ccc(N(c8cccc(C)c8)c8cccc9c8oc8c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])cccc89)c8c9ccccc9n(c6cc5c4)c78)cccc23)c([2H])c1[2H]
InChIInChI=1S/C72H47N3O2/c1-44-17-11-23-50(39-44)73(64-33-15-30-58-56-28-13-26-53(69(56)76-71(58)64)46-19-5-3-6-20-46)52-36-35-48-42-61-55-37-38-63(67-60-25-9-10-32-62(60)75(68(55)67)66(61)43-49(48)41-52)74(51-24-12-18-45(2)40-51)65-34-16-31-59-57-29-14-27-54(70(57)77-72(59)65)47-21-7-4-8-22-47/h3-43H,1-2H3/i3D,4D,5D,6D,7D,8D,19D,20D,21D,22D
InChIKeySXAVHDVPANAWPS-DJUFNVPZSA-N
XLogP20.68
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

13-N,28-N-bis(3-methylphenyl)-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 168724176
13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(3-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 159463495
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
6-N,18-N-bis(2-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-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-6,18-diamine;6-N,18-N-bis(3-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-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-6,18-diamine;6-N,18-N-bis(4-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-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-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(6-phenyldibenzofuran-4-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-6,18-diamine
CID 160711272
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
10-N,25-N-bis(3-methylphenyl)-10-N,25-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-10,25-diamine
CID 164841234
13-N,28-N-bis(6-cyclohexyldibenzofuran-4-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506898
N,6-diphenyl-N-[7-(7-phenylindolo[1,2-a]quinolin-1-yl)phenanthren-2-yl]dibenzofuran-4-amine
CID 146508773
13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841706
5-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-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 139572988
3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-13-N,28-N-diphenyl-13-N,28-N-bis(6-phenyldibenzofuran-4-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841232
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(N(c4cccc(C)c4)c4ccc5cc6c7ccc(N(c8cccc(C)c8)c8cccc9c8oc8c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])cccc89)c8c9ccccc9n(c6cc5c4)c78)cccc23)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is SXAVHDVPANAWPS-DJUFNVPZSA-N. The full InChI is InChI=1S/C72H47N3O2/c1-44-17-11-23-50(39-44)73(64-33-15-30-58-56-28-13-26-53(69(56)76-71(58)64)46-19-5-3-6-20-46)52-36-35-48-42-61-55-37-38-63(67-60-25-9-10-32-62(60)75(68(55)67)66(61)43-49(48)41-52)74(51-24-12-18-45(2)40-51)65-34-16-31-59-57-29-14-27-54(70(57)77-72(59)65)47-21-7-4-8-22-47/h3-43H,1-2H3/i3D,4D,5D,6D,7D,8D,19D,20D,21D,22D.
What are the key properties of 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?
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 has a molecular weight of 996.25 g/mol, XLogP of 20.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156626056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).