bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)

C134H136Cl16I4N8O20 — CID 139202351

IUPACbis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.IC#Cc1ccc(C#CI)cc1.IC#Cc1ccc(C#CI)cc1.c1cn(CCCCn2ccnc2)cn1.c1cn(CCCCn2ccnc2)cn1
InChIInChI=1S/2C45H50O10.2C10H4I2.2C10H14N4.4CCl4/c2*1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2;2*11-7-5-9-1-2-10(4-3-9)6-8-12;2*1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;4*2-1(3,4)5/h2*16-25H,11-15H2,1-10H3;2*1-4H;2*3-4,7-10H,1-2,5-6H2;;;;
InChIKeyFACCZTBAVARBIT-UHFFFAOYSA-N
MW3253.46 g/mol
LogP35.76
Rot. Bonds30

About bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)

bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) (PubChem CID 139202351) has the molecular formula C134H136Cl16I4N8O20 and a molecular weight of 3253.46 g/mol. Its IUPAC name is bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane).

Molecular Properties

Compound Namebis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)
PubChem CID139202351
Molecular FormulaC134H136Cl16I4N8O20
Molecular Weight3253.46 g/mol
Exact Mass3244.11
IUPAC Namebis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)
SMILESCOc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.IC#Cc1ccc(C#CI)cc1.IC#Cc1ccc(C#CI)cc1.c1cn(CCCCn2ccnc2)cn1.c1cn(CCCCn2ccnc2)cn1
InChIInChI=1S/2C45H50O10.2C10H4I2.2C10H14N4.4CCl4/c2*1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2;2*11-7-5-9-1-2-10(4-3-9)6-8-12;2*1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;4*2-1(3,4)5/h2*16-25H,11-15H2,1-10H3;2*1-4H;2*3-4,7-10H,1-2,5-6H2;;;;
InChIKeyFACCZTBAVARBIT-UHFFFAOYSA-N
XLogP35.76
TPSA255.88 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003253.46
LogP ≤ 535.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)?
The IUPAC name of bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) (CID 139202351) is bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane).
What is the SMILES notation for bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)?
The canonical SMILES for bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) is COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.ClC(Cl)(Cl)Cl.IC#Cc1ccc(C#CI)cc1.IC#Cc1ccc(C#CI)cc1.c1cn(CCCCn2ccnc2)cn1.c1cn(CCCCn2ccnc2)cn1.
What is the InChIKey of bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)?
The InChIKey is FACCZTBAVARBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H50O10.2C10H4I2.2C10H14N4.4CCl4/c2*1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2;2*11-7-5-9-1-2-10(4-3-9)6-8-12;2*1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;4*2-1(3,4)5/h2*16-25H,11-15H2,1-10H3;2*1-4H;2*3-4,7-10H,1-2,5-6H2;;;;.
What are the key properties of bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane)?
bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) has a molecular weight of 3253.46 g/mol, XLogP of 35.76, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-bis(2-iodoethynyl)benzene);bis(4,9,14,19,24,26,28,30,32,34-decamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene);bis(1-(4-imidazol-1-ylbutyl)imidazole);tetrakis(tetrachloromethane) is sourced from PubChem (CID 139202351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).