CID 158071482

C219H303B2Br2FN5O2S23 — CID 158071482

IUPAC—
SMILESCCCCCCc1cc(Br)sc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sc(Br)cc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sccc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(B4OC(C)(C)C(C)(C)O4)cc3CCCCCC)cc2CCCCCC)s1.[2H]CF.[B]=NS
InChIInChI=1S/C86H114Br2N2S9.C86H116N2S9.C46H69BO2S4.CH3F.BHNS/c1-9-17-25-33-41-59-51-69(91-79(59)71-53-61(43-35-27-19-11-3)83(93-71)85-63(45-37-29-21-13-5)55-73(95-85)81-65(57-75(87)97-81)47-39-31-23-15-7)67-49-50-68(78-77(67)89-99-90-78)70-52-60(42-34-26-18-10-2)80(92-70)72-54-62(44-36-28-20-12-4)84(94-72)86-64(46-38-30-22-14-6)56-74(96-86)82-66(58-76(88)98-82)48-40-32-24-16-8;1-9-17-25-33-41-61-51-53-89-79(61)73-57-65(45-37-29-21-13-5)83(93-73)85-67(47-39-31-23-15-7)59-75(95-85)81-63(43-35-27-19-11-3)55-71(91-81)69-49-50-70(78-77(69)87-97-88-78)72-56-64(44-36-28-20-12-4)82(92-72)76-60-68(48-40-32-24-16-8)86(96-76)84-66(46-38-30-22-14-6)58-74(94-84)80-62(52-54-90-80)42-34-26-18-10-2;1-9-13-17-21-25-34-29-30-50-41(34)38-31-35(26-22-18-14-10-2)43(51-38)44-36(27-23-19-15-11-3)32-39(52-44)42-37(28-24-20-16-12-4)33-40(53-42)47-48-45(5,6)46(7,8)49-47;1-2;1-2-3/h49-58H,9-48H2,1-8H3;49-60H,9-48H2,1-8H3;29-33H,9-28H2,1-8H3;1H3;3H/i;;;1D;
InChIKeyDPRIRBVCVAFMSC-JLMMQWLNSA-N
MW3976.84 g/mol
LogP83.02
Rot. Bonds120

About CID 158071482

CID 158071482 (PubChem CID 158071482) has the molecular formula C219H303B2Br2FN5O2S23 and a molecular weight of 3976.84 g/mol.

Molecular Properties

Compound NameCID 158071482
PubChem CID158071482
Molecular FormulaC219H303B2Br2FN5O2S23
Molecular Weight3976.84 g/mol
Exact Mass3970.59
IUPAC Name—
SMILESCCCCCCc1cc(Br)sc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sc(Br)cc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sccc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(B4OC(C)(C)C(C)(C)O4)cc3CCCCCC)cc2CCCCCC)s1.[2H]CF.[B]=NS
InChIInChI=1S/C86H114Br2N2S9.C86H116N2S9.C46H69BO2S4.CH3F.BHNS/c1-9-17-25-33-41-59-51-69(91-79(59)71-53-61(43-35-27-19-11-3)83(93-71)85-63(45-37-29-21-13-5)55-73(95-85)81-65(57-75(87)97-81)47-39-31-23-15-7)67-49-50-68(78-77(67)89-99-90-78)70-52-60(42-34-26-18-10-2)80(92-70)72-54-62(44-36-28-20-12-4)84(94-72)86-64(46-38-30-22-14-6)56-74(96-86)82-66(58-76(88)98-82)48-40-32-24-16-8;1-9-17-25-33-41-61-51-53-89-79(61)73-57-65(45-37-29-21-13-5)83(93-73)85-67(47-39-31-23-15-7)59-75(95-85)81-63(43-35-27-19-11-3)55-71(91-81)69-49-50-70(78-77(69)87-97-88-78)72-56-64(44-36-28-20-12-4)82(92-72)76-60-68(48-40-32-24-16-8)86(96-76)84-66(46-38-30-22-14-6)58-74(94-84)80-62(52-54-90-80)42-34-26-18-10-2;1-9-13-17-21-25-34-29-30-50-41(34)38-31-35(26-22-18-14-10-2)43(51-38)44-36(27-23-19-15-11-3)32-39(52-44)42-37(28-24-20-16-12-4)33-40(53-42)47-48-45(5,6)46(7,8)49-47;1-2;1-2-3/h49-58H,9-48H2,1-8H3;49-60H,9-48H2,1-8H3;29-33H,9-28H2,1-8H3;1H3;3H/i;;;1D;
InChIKeyDPRIRBVCVAFMSC-JLMMQWLNSA-N
XLogP83.02
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds120
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003976.84
LogP ≤ 583.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158071482?
The IUPAC name of CID 158071482 (CID 158071482) is not available.
What is the SMILES notation for CID 158071482?
The canonical SMILES for CID 158071482 is CCCCCCc1cc(Br)sc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sc(Br)cc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7sc(-c8sccc8CCCCCC)cc7CCCCCC)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2sc(-c3sc(B4OC(C)(C)C(C)(C)O4)cc3CCCCCC)cc2CCCCCC)s1.[2H]CF.[B]=NS.
What is the InChIKey of CID 158071482?
The InChIKey is DPRIRBVCVAFMSC-JLMMQWLNSA-N. The full InChI is InChI=1S/C86H114Br2N2S9.C86H116N2S9.C46H69BO2S4.CH3F.BHNS/c1-9-17-25-33-41-59-51-69(91-79(59)71-53-61(43-35-27-19-11-3)83(93-71)85-63(45-37-29-21-13-5)55-73(95-85)81-65(57-75(87)97-81)47-39-31-23-15-7)67-49-50-68(78-77(67)89-99-90-78)70-52-60(42-34-26-18-10-2)80(92-70)72-54-62(44-36-28-20-12-4)84(94-72)86-64(46-38-30-22-14-6)56-74(96-86)82-66(58-76(88)98-82)48-40-32-24-16-8;1-9-17-25-33-41-61-51-53-89-79(61)73-57-65(45-37-29-21-13-5)83(93-73)85-67(47-39-31-23-15-7)59-75(95-85)81-63(43-35-27-19-11-3)55-71(91-81)69-49-50-70(78-77(69)87-97-88-78)72-56-64(44-36-28-20-12-4)82(92-72)76-60-68(48-40-32-24-16-8)86(96-76)84-66(46-38-30-22-14-6)58-74(94-84)80-62(52-54-90-80)42-34-26-18-10-2;1-9-13-17-21-25-34-29-30-50-41(34)38-31-35(26-22-18-14-10-2)43(51-38)44-36(27-23-19-15-11-3)32-39(52-44)42-37(28-24-20-16-12-4)33-40(53-42)47-48-45(5,6)46(7,8)49-47;1-2;1-2-3/h49-58H,9-48H2,1-8H3;49-60H,9-48H2,1-8H3;29-33H,9-28H2,1-8H3;1H3;3H/i;;;1D;.
What are the key properties of CID 158071482?
CID 158071482 has a molecular weight of 3976.84 g/mol, XLogP of 83.02, 120 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158071482 is sourced from PubChem (CID 158071482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).