CID 158788356

C221H242BBr4Cl3N9S27 — CID 158788356

IUPAC—
SMILESBrc1ccc(Br)c2nc(-c3cccs3)c(-c3cccs3)nc12.CCCCCCc1cc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(Br)s5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)sc1Br.CCCCCCc1ccc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(-c9ccc(-c%10ccc(-c%11ccc(CCCCCC)s%11)s%10)s9)s8)s7)c7nc(-c8cccs8)c(-c8cccs8)nc67)cc5CCCCCC)cc4CCCCCC)s3)s2)s1.CCCCCCc1csc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)cs5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)c1.ClC(Cl)Cl.[B]=NS
InChIInChI=1S/C92H102N2S12.C56H64Br2N2S6.C56H66N2S6.C16H8Br2N2S2.CHCl3.BHNS/c1-7-13-19-25-33-61-57-81(103-91(61)83-59-63(35-27-21-15-9-3)89(105-83)79-53-51-75(101-79)73-49-47-71(99-73)69-45-41-65(97-69)37-29-23-17-11-5)67-43-44-68(86-85(67)93-87(77-39-31-55-95-77)88(94-86)78-40-32-56-96-78)82-58-62(34-26-20-14-8-2)92(104-82)84-60-64(36-28-22-16-10-4)90(106-84)80-54-52-76(102-80)74-50-48-72(100-74)70-46-42-66(98-70)38-30-24-18-12-6;1-5-9-13-17-23-37-33-45(63-53(37)47-35-39(55(57)65-47)25-19-15-11-7-3)41-29-30-42(50-49(41)59-51(43-27-21-31-61-43)52(60-50)44-28-22-32-62-44)46-34-38(24-18-14-10-6-2)54(64-46)48-36-40(56(58)66-48)26-20-16-12-8-4;1-5-9-13-17-23-39-33-49(61-37-39)55-41(25-19-15-11-7-3)35-47(63-55)43-29-30-44(52-51(43)57-53(45-27-21-31-59-45)54(58-52)46-28-22-32-60-46)48-36-42(26-20-16-12-8-4)56(64-48)50-34-40(38-62-50)24-18-14-10-6-2;17-9-5-6-10(18)14-13(9)19-15(11-3-1-7-21-11)16(20-14)12-4-2-8-22-12;2-1(3)4;1-2-3/h31-32,39-60H,7-30,33-38H2,1-6H3;21-22,27-36H,5-20,23-26H2,1-4H3;21-22,27-38H,5-20,23-26H2,1-4H3;1-8H;1H;3H
InChIKeyANZHDSRNSVNMLS-UHFFFAOYSA-N
MW4327.03 g/mol
LogP86.40
Rot. Bonds96

About CID 158788356

CID 158788356 (PubChem CID 158788356) has the molecular formula C221H242BBr4Cl3N9S27 and a molecular weight of 4327.03 g/mol.

Molecular Properties

Compound NameCID 158788356
PubChem CID158788356
Molecular FormulaC221H242BBr4Cl3N9S27
Molecular Weight4327.03 g/mol
Exact Mass4316.76
IUPAC Name—
SMILESBrc1ccc(Br)c2nc(-c3cccs3)c(-c3cccs3)nc12.CCCCCCc1cc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(Br)s5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)sc1Br.CCCCCCc1ccc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(-c9ccc(-c%10ccc(-c%11ccc(CCCCCC)s%11)s%10)s9)s8)s7)c7nc(-c8cccs8)c(-c8cccs8)nc67)cc5CCCCCC)cc4CCCCCC)s3)s2)s1.CCCCCCc1csc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)cs5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)c1.ClC(Cl)Cl.[B]=NS
InChIInChI=1S/C92H102N2S12.C56H64Br2N2S6.C56H66N2S6.C16H8Br2N2S2.CHCl3.BHNS/c1-7-13-19-25-33-61-57-81(103-91(61)83-59-63(35-27-21-15-9-3)89(105-83)79-53-51-75(101-79)73-49-47-71(99-73)69-45-41-65(97-69)37-29-23-17-11-5)67-43-44-68(86-85(67)93-87(77-39-31-55-95-77)88(94-86)78-40-32-56-96-78)82-58-62(34-26-20-14-8-2)92(104-82)84-60-64(36-28-22-16-10-4)90(106-84)80-54-52-76(102-80)74-50-48-72(100-74)70-46-42-66(98-70)38-30-24-18-12-6;1-5-9-13-17-23-37-33-45(63-53(37)47-35-39(55(57)65-47)25-19-15-11-7-3)41-29-30-42(50-49(41)59-51(43-27-21-31-61-43)52(60-50)44-28-22-32-62-44)46-34-38(24-18-14-10-6-2)54(64-46)48-36-40(56(58)66-48)26-20-16-12-8-4;1-5-9-13-17-23-39-33-49(61-37-39)55-41(25-19-15-11-7-3)35-47(63-55)43-29-30-44(52-51(43)57-53(45-27-21-31-59-45)54(58-52)46-28-22-32-60-46)48-36-42(26-20-16-12-8-4)56(64-48)50-34-40(38-62-50)24-18-14-10-6-2;17-9-5-6-10(18)14-13(9)19-15(11-3-1-7-21-11)16(20-14)12-4-2-8-22-12;2-1(3)4;1-2-3/h31-32,39-60H,7-30,33-38H2,1-6H3;21-22,27-36H,5-20,23-26H2,1-4H3;21-22,27-38H,5-20,23-26H2,1-4H3;1-8H;1H;3H
InChIKeyANZHDSRNSVNMLS-UHFFFAOYSA-N
XLogP86.40
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds96
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004327.03
LogP ≤ 586.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158788356 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-8-[4-dodecyl-5-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]-2,3-dithiophen-2-ylquinoxaline
CID 59718119
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
CID 102190158
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline
CID 141341816
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
2-bromo-3-(5-dodecylthiophen-2-yl)thiophene
CID 69300952

Frequently Asked Questions

What is the IUPAC name of CID 158788356?
The IUPAC name of CID 158788356 (CID 158788356) is not available.
What is the SMILES notation for CID 158788356?
The canonical SMILES for CID 158788356 is Brc1ccc(Br)c2nc(-c3cccs3)c(-c3cccs3)nc12.CCCCCCc1cc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(Br)s5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)sc1Br.CCCCCCc1ccc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(-c9ccc(-c%10ccc(-c%11ccc(CCCCCC)s%11)s%10)s9)s8)s7)c7nc(-c8cccs8)c(-c8cccs8)nc67)cc5CCCCCC)cc4CCCCCC)s3)s2)s1.CCCCCCc1csc(-c2sc(-c3ccc(-c4cc(CCCCCC)c(-c5cc(CCCCCC)cs5)s4)c4nc(-c5cccs5)c(-c5cccs5)nc34)cc2CCCCCC)c1.ClC(Cl)Cl.[B]=NS.
What is the InChIKey of CID 158788356?
The InChIKey is ANZHDSRNSVNMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H102N2S12.C56H64Br2N2S6.C56H66N2S6.C16H8Br2N2S2.CHCl3.BHNS/c1-7-13-19-25-33-61-57-81(103-91(61)83-59-63(35-27-21-15-9-3)89(105-83)79-53-51-75(101-79)73-49-47-71(99-73)69-45-41-65(97-69)37-29-23-17-11-5)67-43-44-68(86-85(67)93-87(77-39-31-55-95-77)88(94-86)78-40-32-56-96-78)82-58-62(34-26-20-14-8-2)92(104-82)84-60-64(36-28-22-16-10-4)90(106-84)80-54-52-76(102-80)74-50-48-72(100-74)70-46-42-66(98-70)38-30-24-18-12-6;1-5-9-13-17-23-37-33-45(63-53(37)47-35-39(55(57)65-47)25-19-15-11-7-3)41-29-30-42(50-49(41)59-51(43-27-21-31-61-43)52(60-50)44-28-22-32-62-44)46-34-38(24-18-14-10-6-2)54(64-46)48-36-40(56(58)66-48)26-20-16-12-8-4;1-5-9-13-17-23-39-33-49(61-37-39)55-41(25-19-15-11-7-3)35-47(63-55)43-29-30-44(52-51(43)57-53(45-27-21-31-59-45)54(58-52)46-28-22-32-60-46)48-36-42(26-20-16-12-8-4)56(64-48)50-34-40(38-62-50)24-18-14-10-6-2;17-9-5-6-10(18)14-13(9)19-15(11-3-1-7-21-11)16(20-14)12-4-2-8-22-12;2-1(3)4;1-2-3/h31-32,39-60H,7-30,33-38H2,1-6H3;21-22,27-36H,5-20,23-26H2,1-4H3;21-22,27-38H,5-20,23-26H2,1-4H3;1-8H;1H;3H.
What are the key properties of CID 158788356?
CID 158788356 has a molecular weight of 4327.03 g/mol, XLogP of 86.40, 96 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158788356 is sourced from PubChem (CID 158788356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).