(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene

C84H98N8O2 — CID 12991708

IUPAC(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3[C@@H]2CC[C@H]1c1c(OC)c3c(c(OC)c12)[C@H]1CC[C@@H]3c2c1c1cc3nc(cc4[nH]c(cc5nc(cc2[nH]1)C(C)=C5CCCC)c(CC)c4CC)C(CCCC)=C3C
InChIInChI=1S/C84H98N8O2/c1-15-23-27-51-43(9)59-35-71-75-55-31-32-56(76(75)72(91-71)36-60-44(10)52(28-24-16-2)68(86-60)40-64-48(20-6)47(19-5)63(89-64)39-67(51)85-59)80-79(55)83(93-13)81-57-33-34-58(82(81)84(80)94-14)78-74-38-62-46(12)54(30-26-18-4)70(88-62)42-66-50(22-8)49(21-7)65(90-66)41-69-53(29-25-17-3)45(11)61(87-69)37-73(92-74)77(57)78/h35-42,55-58,89-92H,15-34H2,1-14H3/b59-35-,60-36-,61-37-,62-38+,63-39-,64-40-,65-41-,66-42-,67-39-,68-40-,69-41-,70-42-,71-35-,72-36-,73-37-,74-38-/t55-,56+,57-,58+/m1/s1
InChIKeyPMHZCNVEJFCRSS-LQLXWQHJSA-N
MW1251.76 g/mol
LogP22.44
Rot. Bonds18

About (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene

(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene (PubChem CID 12991708) has the molecular formula C84H98N8O2 and a molecular weight of 1251.76 g/mol. Its IUPAC name is (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene.

Molecular Properties

Compound Name(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
PubChem CID12991708
Molecular FormulaC84H98N8O2
Molecular Weight1251.76 g/mol
Exact Mass1250.78
IUPAC Name(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3[C@@H]2CC[C@H]1c1c(OC)c3c(c(OC)c12)[C@H]1CC[C@@H]3c2c1c1cc3nc(cc4[nH]c(cc5nc(cc2[nH]1)C(C)=C5CCCC)c(CC)c4CC)C(CCCC)=C3C
InChIInChI=1S/C84H98N8O2/c1-15-23-27-51-43(9)59-35-71-75-55-31-32-56(76(75)72(91-71)36-60-44(10)52(28-24-16-2)68(86-60)40-64-48(20-6)47(19-5)63(89-64)39-67(51)85-59)80-79(55)83(93-13)81-57-33-34-58(82(81)84(80)94-14)78-74-38-62-46(12)54(30-26-18-4)70(88-62)42-66-50(22-8)49(21-7)65(90-66)41-69-53(29-25-17-3)45(11)61(87-69)37-73(92-74)77(57)78/h35-42,55-58,89-92H,15-34H2,1-14H3/b59-35-,60-36-,61-37-,62-38+,63-39-,64-40-,65-41-,66-42-,67-39-,68-40-,69-41-,70-42-,71-35-,72-36-,73-37-,74-38-/t55-,56+,57-,58+/m1/s1
InChIKeyPMHZCNVEJFCRSS-LQLXWQHJSA-N
XLogP22.44
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.76
LogP ≤ 522.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene with MolForge

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Related Compounds

dizinc;methanol;11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-54,56,60,62-tetraza-53,55,59,61-tetrazanidapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene
CID 5242876
9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
CID 136732062
7,16-dibutyl-25-[2-(7,16-dibutyl-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaen-25-yl)ethynyl]-11,12-diethyl-6,17-dimethyl-31,32,33,34-tetrazaoctacyclo[20.6.2.13,20.15,8.110,13.115,18.02,21.023,28]tetratriaconta-2,4,6,8(34),9,11,13,15(32),16,18,20,23(28),24,26-tetradecaene
CID 102312946
4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene
CID 101171483
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
8,17-dibutyl-12-[3-(7,18-dibutyl-12,13-diethyl-8,17-dimethyl-21,23-dihydroporphyrin-2-yl)phenyl]-2,3-diethyl-7,18-dimethyl-21,23-dihydroporphyrin
CID 15545742
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
CID 102312951
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene
CID 101461995
2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane
CID 102312952
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828

Frequently Asked Questions

What is the IUPAC name of (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?
The IUPAC name of (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene (CID 12991708) is (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene.
What is the SMILES notation for (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?
The canonical SMILES for (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CCCC)=C4C)c1c3[C@@H]2CC[C@H]1c1c(OC)c3c(c(OC)c12)[C@H]1CC[C@@H]3c2c1c1cc3nc(cc4[nH]c(cc5nc(cc2[nH]1)C(C)=C5CCCC)c(CC)c4CC)C(CCCC)=C3C.
What is the InChIKey of (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?
The InChIKey is PMHZCNVEJFCRSS-LQLXWQHJSA-N. The full InChI is InChI=1S/C84H98N8O2/c1-15-23-27-51-43(9)59-35-71-75-55-31-32-56(76(75)72(91-71)36-60-44(10)52(28-24-16-2)68(86-60)40-64-48(20-6)47(19-5)63(89-64)39-67(51)85-59)80-79(55)83(93-13)81-57-33-34-58(82(81)84(80)94-14)78-74-38-62-46(12)54(30-26-18-4)70(88-62)42-66-50(22-8)49(21-7)65(90-66)41-69-53(29-25-17-3)45(11)61(87-69)37-73(92-74)77(57)78/h35-42,55-58,89-92H,15-34H2,1-14H3/b59-35-,60-36-,61-37-,62-38+,63-39-,64-40-,65-41-,66-42-,67-39-,68-40-,69-41-,70-42-,71-35-,72-36-,73-37-,74-38-/t55-,56+,57-,58+/m1/s1.
What are the key properties of (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene?
(1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene has a molecular weight of 1251.76 g/mol, XLogP of 22.44, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,26R,30R)-11,20,36,45-tetrabutyl-15,16,40,41-tetraethyl-3,28-dimethoxy-10,21,35,46-tetramethyl-53,54,55,56,59,60,61,62-octazapentadecacyclo[28.20.2.25,26.17,24.19,12.114,17.119,22.132,49.134,37.139,42.144,47.02,29.04,27.06,25.031,50]dohexaconta-2,4(27),6,8,10,12(62),13,15,17,19(60),20,22,24,28,31,33,35,37(56),38,40,42,44(54),45,47,49-pentacosaene is sourced from PubChem (CID 12991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).