4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile

C200H117N19O50 — CID 160587801

About 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile

4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile (PubChem CID 160587801) has the molecular formula C200H117N19O50 and a molecular weight of 3586.22 g/mol. Its IUPAC name is 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile
• PubChem CID: 160587801
• Molecular Formula: C200H117N19O50
• Molecular Weight: 3586.22 g/mol
• Exact Mass: 3583.72
• IUPAC Name: 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile
• SMILES: CC1c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc1c(Oc1ccc(C(=O)O)c(C(=O)O)c1)cc2Oc1ccc(C(=O)O)c(C(=O)O)c1.N#Cc1ccc([N+](=O)[O-])cc1C#N.[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C#N)c(C#N)c3)c3cc2C(C)c2cc(c(Oc4ccc([N+]#[C-])c([N+]#[C-])c4)cc2Oc2ccc([N+]#[C-])c([N+]#[C-])c2)C(C)c2cc(c(Oc4ccc(C#N)c([N+]#[C-])c4)cc2Oc2ccc([N+]#[C-])c(C#N)c2)C(C)c2cc(c(Oc4ccc(C#N)c(C#N)c4)cc2Oc2ccc(C#N)c(C#N)c2)C3C)cc1C#N.[H][H]
• InChI: InChI=1S/C96H48N16O8.C96H64O40.C8H3N3O2.H2/c1-53-74-36-76(90(114-67-17-13-58(45-98)62(29-67)49-102)40-89(74)113-66-16-12-57(44-97)61(28-66)48-101)54(2)79-38-78(93(117-70-21-25-83(107-6)65(32-70)52-105)42-94(79)118-71-19-15-60(47-100)86(33-71)110-9)56(4)81-39-80(95(119-72-22-26-84(108-7)87(34-72)111-10)43-96(81)120-73-23-27-85(109-8)88(35-73)112-11)55(3)77-37-75(53)91(115-68-18-14-59(46-99)63(30-68)50-103)41-92(77)116-69-20-24-82(106-5)64(31-69)51-104;1-37-57-29-59(75(131-43-7-15-51(83(101)102)67(23-43)91(117)118)33-73(57)129-41-5-13-49(81(97)98)65(21-41)89(113)114)38(2)61-31-63(79(135-47-11-19-55(87(109)110)71(27-47)95(125)126)35-77(61)133-45-9-17-53(85(105)106)69(25-45)93(121)122)40(4)64-32-62(78(134-46-10-18-54(86(107)108)70(26-46)94(123)124)36-80(64)136-48-12-20-56(88(111)112)72(28-48)96(127)128)39(3)60-30-58(37)74(130-42-6-14-50(82(99)100)66(22-42)90(115)116)34-76(60)132-44-8-16-52(84(103)104)68(24-44)92(119)120;9-4-6-1-2-8(11(12)13)3-7(6)5-10;/h12-43,53-56H,1-4H3;5-40H,1-4H3,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128);1-3H;1H
• InChIKey: RCPORHHDCXNGKU-UHFFFAOYSA-N
• XLogP: 45.35
• TPSA: 1079.83 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 49
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3586.22
LogP ≤ 5	45.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile?

The IUPAC name of 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile (CID 160587801) is 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile is CC1c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc(c(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)C(C)c2cc1c(Oc1ccc(C(=O)O)c(C(=O)O)c1)cc2Oc1ccc(C(=O)O)c(C(=O)O)c1.N#Cc1ccc([N+](=O)[O-])cc1C#N.[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C#N)c(C#N)c3)c3cc2C(C)c2cc(c(Oc4ccc([N+]#[C-])c([N+]#[C-])c4)cc2Oc2ccc([N+]#[C-])c([N+]#[C-])c2)C(C)c2cc(c(Oc4ccc(C#N)c([N+]#[C-])c4)cc2Oc2ccc([N+]#[C-])c(C#N)c2)C(C)c2cc(c(Oc4ccc(C#N)c(C#N)c4)cc2Oc2ccc(C#N)c(C#N)c2)C3C)cc1C#N.[H][H].

What is the InChIKey of 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile?

The InChIKey is RCPORHHDCXNGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H48N16O8.C96H64O40.C8H3N3O2.H2/c1-53-74-36-76(90(114-67-17-13-58(45-98)62(29-67)49-102)40-89(74)113-66-16-12-57(44-97)61(28-66)48-101)54(2)79-38-78(93(117-70-21-25-83(107-6)65(32-70)52-105)42-94(79)118-71-19-15-60(47-100)86(33-71)110-9)56(4)81-39-80(95(119-72-22-26-84(108-7)87(34-72)111-10)43-96(81)120-73-23-27-85(109-8)88(35-73)112-11)55(3)77-37-75(53)91(115-68-18-14-59(46-99)63(30-68)50-103)41-92(77)116-69-20-24-82(106-5)64(31-69)51-104;1-37-57-29-59(75(131-43-7-15-51(83(101)102)67(23-43)91(117)118)33-73(57)129-41-5-13-49(81(97)98)65(21-41)89(113)114)38(2)61-31-63(79(135-47-11-19-55(87(109)110)71(27-47)95(125)126)35-77(61)133-45-9-17-53(85(105)106)69(25-45)93(121)122)40(4)64-32-62(78(134-46-10-18-54(86(107)108)70(26-46)94(123)124)36-80(64)136-48-12-20-56(88(111)112)72(28-48)96(127)128)39(3)60-30-58(37)74(130-42-6-14-50(82(99)100)66(22-42)90(115)116)34-76(60)132-44-8-16-52(84(103)104)68(24-44)92(119)120;9-4-6-1-2-8(11(12)13)3-7(6)5-10;/h12-43,53-56H,1-4H3;5-40H,1-4H3,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128);1-3H;1H.

What are the key properties of 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile?

4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 3586.22 g/mol, XLogP of 45.35, 49 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 160587801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).