5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C62H74N2O10 — CID 15896758

IUPAC5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C62H74N2O10/c1-59(2,3)47-31-39-27-43-35-49(61(7,8)9)37-45(57(43)73-25-23-71-53-21-17-15-19-51(53)63(65)66)29-41-33-48(60(4,5)6)34-42(56(41)70-14)30-46-38-50(62(10,11)12)36-44(28-40(32-47)55(39)69-13)58(46)74-26-24-72-54-22-18-16-20-52(54)64(67)68/h15-22,31-38H,23-30H2,1-14H3
InChIKeyMZPLUBVIGOYJDS-UHFFFAOYSA-N
MW1007.28 g/mol
LogP14.30
Rot. Bonds14

About 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 15896758) has the molecular formula C62H74N2O10 and a molecular weight of 1007.28 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID15896758
Molecular FormulaC62H74N2O10
Molecular Weight1007.28 g/mol
Exact Mass1006.53
IUPAC Name5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C62H74N2O10/c1-59(2,3)47-31-39-27-43-35-49(61(7,8)9)37-45(57(43)73-25-23-71-53-21-17-15-19-51(53)63(65)66)29-41-33-48(60(4,5)6)34-42(56(41)70-14)30-46-38-50(62(10,11)12)36-44(28-40(32-47)55(39)69-13)58(46)74-26-24-72-54-22-18-16-20-52(54)64(67)68/h15-22,31-38H,23-30H2,1-14H3
InChIKeyMZPLUBVIGOYJDS-UHFFFAOYSA-N
XLogP14.30
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.28
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Related Compounds

5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
2-[[5,11,17,29-tetratert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-23,35-dinitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
CID 101449467
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis(2-methoxyethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
CID 13496654
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanethiol
CID 102174529
(1S)-N-[2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[2-[[(1S)-1-phenylethyl]amino]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethyl]-1-phenylethanamine
CID 11549982
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 15896758) is 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCCOc1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is MZPLUBVIGOYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N2O10/c1-59(2,3)47-31-39-27-43-35-49(61(7,8)9)37-45(57(43)73-25-23-71-53-21-17-15-19-51(53)63(65)66)29-41-33-48(60(4,5)6)34-42(56(41)70-14)30-46-38-50(62(10,11)12)36-44(28-40(32-47)55(39)69-13)58(46)74-26-24-72-54-22-18-16-20-52(54)64(67)68/h15-22,31-38H,23-30H2,1-14H3.
What are the key properties of 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1007.28 g/mol, XLogP of 14.30, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-25,27-dimethoxy-26,28-bis[2-(2-nitrophenoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 15896758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).