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

C74H86N8 — CID 15545742

IUPAC8,17-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
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cccc(-c2cc5cc6nc(cc7[nH]c(cc8nc(cc2[nH]5)C(CCCC)=C8C)c(CC)c7CC)C(C)=C6CCCC)c1)C(CCCC)=C4C)c(CC)c3CC
InChIInChI=1S/C74H86N8/c1-13-21-28-55-43(9)61-37-67-51(17-5)53(19-7)69(81-67)39-63-45(11)57(30-23-15-3)71(79-63)41-73-59(33-49(75-73)35-65(55)77-61)47-26-25-27-48(32-47)60-34-50-36-66-56(29-22-14-2)44(10)62(78-66)38-68-52(18-6)54(20-8)70(82-68)40-64-46(12)58(31-24-16-4)72(80-64)42-74(60)76-50/h25-27,32-42,75-76,81-82H,13-24,28-31H2,1-12H3/b49-35-,50-36-,61-37-,62-38-,63-39-,64-40-,65-35-,66-36-,67-37-,68-38-,69-39-,70-40-,71-41-,72-42-,73-41-,74-42-
InChIKeyFAYBLFGLALQWPF-YUVRRLSFSA-N
MW1087.56 g/mol
LogP21.01
Rot. Bonds18

About 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

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 (PubChem CID 15545742) has the molecular formula C74H86N8 and a molecular weight of 1087.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,17-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
PubChem CID15545742
Molecular FormulaC74H86N8
Molecular Weight1087.56 g/mol
Exact Mass1086.70
IUPAC Name8,17-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
SMILESCCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cccc(-c2cc5cc6nc(cc7[nH]c(cc8nc(cc2[nH]5)C(CCCC)=C8C)c(CC)c7CC)C(C)=C6CCCC)c1)C(CCCC)=C4C)c(CC)c3CC
InChIInChI=1S/C74H86N8/c1-13-21-28-55-43(9)61-37-67-51(17-5)53(19-7)69(81-67)39-63-45(11)57(30-23-15-3)71(79-63)41-73-59(33-49(75-73)35-65(55)77-61)47-26-25-27-48(32-47)60-34-50-36-66-56(29-22-14-2)44(10)62(78-66)38-68-52(18-6)54(20-8)70(82-68)40-64-46(12)58(31-24-16-4)72(80-64)42-74(60)76-50/h25-27,32-42,75-76,81-82H,13-24,28-31H2,1-12H3/b49-35-,50-36-,61-37-,62-38-,63-39-,64-40-,65-35-,66-36-,67-37-,68-38-,69-39-,70-40-,71-41-,72-42-,73-41-,74-42-
InChIKeyFAYBLFGLALQWPF-YUVRRLSFSA-N
XLogP21.01
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.56
LogP ≤ 521.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
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
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
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
(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
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
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
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
CID 177428667
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cccc(-c2cc5cc6nc(cc7[nH]c(cc8nc(cc2[nH]5)C(CCCC)=C8C)c(CC)c7CC)C(C)=C6CCCC)c1)C(CCCC)=C4C)c(CC)c3CC.
What is the InChIKey of 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?
The InChIKey is FAYBLFGLALQWPF-YUVRRLSFSA-N. The full InChI is InChI=1S/C74H86N8/c1-13-21-28-55-43(9)61-37-67-51(17-5)53(19-7)69(81-67)39-63-45(11)57(30-23-15-3)71(79-63)41-73-59(33-49(75-73)35-65(55)77-61)47-26-25-27-48(32-47)60-34-50-36-66-56(29-22-14-2)44(10)62(78-66)38-68-52(18-6)54(20-8)70(82-68)40-64-46(12)58(31-24-16-4)72(80-64)42-74(60)76-50/h25-27,32-42,75-76,81-82H,13-24,28-31H2,1-12H3/b49-35-,50-36-,61-37-,62-38-,63-39-,64-40-,65-35-,66-36-,67-37-,68-38-,69-39-,70-40-,71-41-,72-42-,73-41-,74-42-.
What are the key properties of 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?
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 has a molecular weight of 1087.56 g/mol, XLogP of 21.01, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15545742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).