6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene

C122H108Br2O8 — CID 135033871

IUPAC6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc4c5cc(-c6c(C)cc(C)cc6C)cc6c7cc(-c8c(C)cc(C)cc8C)cc8c9cc(-c%10ccc(C%11(OCOC)CCC(OCOC)(c%12ccc(Br)cc%12)CC%11)cc%10)cc%10c%11cc(-c%12c(C)cc(C)cc%12C)cc%12c%13cc(-c%14c(C)cc(C)cc%14C)cc%14c(c3)c4c3c(c56)c(c87)c(c9%10)c(c%11%12)c3c%14%13)cc2)CC1
InChIInChI=1S/C122H108Br2O8/c1-65-41-69(5)103(70(6)42-65)81-53-95-91-49-79(77-17-21-85(22-18-77)119(129-61-125-13)33-37-121(38-34-119,131-63-127-15)87-25-29-89(123)30-26-87)50-92-97-55-83(105-73(9)45-67(3)46-74(105)10)59-101-102-60-84(106-75(11)47-68(4)48-76(106)12)56-98-94-52-80(78-19-23-86(24-20-78)120(130-62-126-14)35-39-122(40-36-120,132-64-128-16)88-27-31-90(124)32-28-88)51-93-96-54-82(104-71(7)43-66(2)44-72(104)8)58-100-99(57-81)109(95)115-113(107(91)92)117(111(97)101)118(112(98)102)114(108(93)94)116(115)110(96)100/h17-32,41-60H,33-40,61-64H2,1-16H3
InChIKeyJSUGWVXJLCEPCB-UHFFFAOYSA-N
MW1862.01 g/mol
LogP33.19
Rot. Bonds22

About 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene

6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene (PubChem CID 135033871) has the molecular formula C122H108Br2O8 and a molecular weight of 1862.01 g/mol. Its IUPAC name is 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene.

Molecular Properties

Compound Name6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene
PubChem CID135033871
Molecular FormulaC122H108Br2O8
Molecular Weight1862.01 g/mol
Exact Mass1858.64
IUPAC Name6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc4c5cc(-c6c(C)cc(C)cc6C)cc6c7cc(-c8c(C)cc(C)cc8C)cc8c9cc(-c%10ccc(C%11(OCOC)CCC(OCOC)(c%12ccc(Br)cc%12)CC%11)cc%10)cc%10c%11cc(-c%12c(C)cc(C)cc%12C)cc%12c%13cc(-c%14c(C)cc(C)cc%14C)cc%14c(c3)c4c3c(c56)c(c87)c(c9%10)c(c%11%12)c3c%14%13)cc2)CC1
InChIInChI=1S/C122H108Br2O8/c1-65-41-69(5)103(70(6)42-65)81-53-95-91-49-79(77-17-21-85(22-18-77)119(129-61-125-13)33-37-121(38-34-119,131-63-127-15)87-25-29-89(123)30-26-87)50-92-97-55-83(105-73(9)45-67(3)46-74(105)10)59-101-102-60-84(106-75(11)47-68(4)48-76(106)12)56-98-94-52-80(78-19-23-86(24-20-78)120(130-62-126-14)35-39-122(40-36-120,132-64-128-16)88-27-31-90(124)32-28-88)51-93-96-54-82(104-71(7)43-66(2)44-72(104)8)58-100-99(57-81)109(95)115-113(107(91)92)117(111(97)101)118(112(98)102)114(108(93)94)116(115)110(96)100/h17-32,41-60H,33-40,61-64H2,1-16H3
InChIKeyJSUGWVXJLCEPCB-UHFFFAOYSA-N
XLogP33.19
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001862.01
LogP ≤ 533.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene?
The IUPAC name of 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene (CID 135033871) is 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene.
What is the SMILES notation for 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene?
The canonical SMILES for 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene is COCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc4c5cc(-c6c(C)cc(C)cc6C)cc6c7cc(-c8c(C)cc(C)cc8C)cc8c9cc(-c%10ccc(C%11(OCOC)CCC(OCOC)(c%12ccc(Br)cc%12)CC%11)cc%10)cc%10c%11cc(-c%12c(C)cc(C)cc%12C)cc%12c%13cc(-c%14c(C)cc(C)cc%14C)cc%14c(c3)c4c3c(c56)c(c87)c(c9%10)c(c%11%12)c3c%14%13)cc2)CC1.
What is the InChIKey of 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene?
The InChIKey is JSUGWVXJLCEPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H108Br2O8/c1-65-41-69(5)103(70(6)42-65)81-53-95-91-49-79(77-17-21-85(22-18-77)119(129-61-125-13)33-37-121(38-34-119,131-63-127-15)87-25-29-89(123)30-26-87)50-92-97-55-83(105-73(9)45-67(3)46-74(105)10)59-101-102-60-84(106-75(11)47-68(4)48-76(106)12)56-98-94-52-80(78-19-23-86(24-20-78)120(130-62-126-14)35-39-122(40-36-120,132-64-128-16)88-27-31-90(124)32-28-88)51-93-96-54-82(104-71(7)43-66(2)44-72(104)8)58-100-99(57-81)109(95)115-113(107(91)92)117(111(97)101)118(112(98)102)114(108(93)94)116(115)110(96)100/h17-32,41-60H,33-40,61-64H2,1-16H3.
What are the key properties of 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene?
6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene has a molecular weight of 1862.01 g/mol, XLogP of 33.19, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,25-bis[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17(22),18,20,23,25,27(32),28,30,33,35,37,39-henicosaene is sourced from PubChem (CID 135033871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).