8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene

C44H28N2 — CID 164841334

IUPAC8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccc2c3cccc4c5cc6c(cc5n(c2c1)c34)c1cccc2c3ccc(-c4c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c4[2H])cc3n6c21
InChIInChI=1S/C44H28N2/c1-25-9-13-27(14-10-25)29-17-19-31-33-5-3-7-35-37-24-42-38(23-41(37)45(43(33)35)39(31)21-29)36-8-4-6-34-32-20-18-30(22-40(32)46(42)44(34)36)28-15-11-26(2)12-16-28/h3-24H,1-2H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D
InChIKeyWNBDDOFOIAGRFY-ZVWPDOAOSA-N
MW598.81 g/mol
LogP11.94
Rot. Bonds4

About 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene

8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene (PubChem CID 164841334) has the molecular formula C44H28N2 and a molecular weight of 598.81 g/mol. Its IUPAC name is 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene.

Molecular Properties

Compound Name8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene
PubChem CID164841334
Molecular FormulaC44H28N2
Molecular Weight598.81 g/mol
Exact Mass598.31
IUPAC Name8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccc2c3cccc4c5cc6c(cc5n(c2c1)c34)c1cccc2c3ccc(-c4c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c4[2H])cc3n6c21
InChIInChI=1S/C44H28N2/c1-25-9-13-27(14-10-25)29-17-19-31-33-5-3-7-35-37-24-42-38(23-41(37)45(43(33)35)39(31)21-29)36-8-4-6-34-32-20-18-30(22-40(32)46(42)44(34)36)28-15-11-26(2)12-16-28/h3-24H,1-2H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D
InChIKeyWNBDDOFOIAGRFY-ZVWPDOAOSA-N
XLogP11.94
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene with MolForge

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Related Compounds

7,28-diphenyl-1,4-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.024,31.025,30.015,32]dotriaconta-2(19),3(16),5(10),6,8,11(32),12,14,17,20,22,24(31),25(30),26,28-pentadecaene
CID 177452271
5-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469733
CID 163797603
CID 163797603
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179751
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-15-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 166874978
4-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 157089999
4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118422800
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179695
8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene
CID 169289554
4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 176758787

Frequently Asked Questions

What is the IUPAC name of 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene?
The IUPAC name of 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene (CID 164841334) is 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene.
What is the SMILES notation for 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene?
The canonical SMILES for 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccc2c3cccc4c5cc6c(cc5n(c2c1)c34)c1cccc2c3ccc(-c4c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c4[2H])cc3n6c21.
What is the InChIKey of 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene?
The InChIKey is WNBDDOFOIAGRFY-ZVWPDOAOSA-N. The full InChI is InChI=1S/C44H28N2/c1-25-9-13-27(14-10-25)29-17-19-31-33-5-3-7-35-37-24-42-38(23-41(37)45(43(33)35)39(31)21-29)36-8-4-6-34-32-20-18-30(22-40(32)46(42)44(34)36)28-15-11-26(2)12-16-28/h3-24H,1-2H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D.
What are the key properties of 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene?
8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene has a molecular weight of 598.81 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,23-bis[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene is sourced from PubChem (CID 164841334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).