CID 158361711
C430H356B2F10N36O4 — CID 158361711
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESC.C.C.C.C.C.C.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc31)C1(CCCC1)CC21CCCC1.[C-]#[N+]c1c(C#N)c(N2c3ccccc3B(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3B(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(F)(F)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3C(C)(C)c3ncccc32)c2c(c1N1c3ccccc3C(C)(C)c3ncccc31)C(C)(C)C1(c3ccccc3-c3ccccc31)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3N(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(c1ccccc1)(c1ccccc1)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3ccccc3)c3ccccc32)c2c(c1N1c3ccccc3N(c3ccccc3)c3ccccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccccc3Oc3c2ccc2ccccc32)c2c(c1N1c3ccccc3Oc3c1ccc1ccccc31)C1(CCCCC1)CC21CCCCC1
InChIInChI=1S/C83H52F4N6.C67H56N6.C63H58N4O2.C55H46B2F2N4.C55H46N6.C53H42N4O2.C47H28F4N6.7CH4/c1-89-79-68(52-88)80(92-69-44-36-62(56-24-12-4-13-25-56)48-73(69)90(66-40-32-60(33-41-66)54-20-8-2-9-21-54)74-49-63(37-45-70(74)92)57-26-14-5-15-27-57)77-78(83(86,87)53-82(77,84)85)81(79)93-71-46-38-64(58-28-16-6-17-29-58)50-75(71)91(67-42-34-61(35-43-67)55-22-10-3-11-23-55)76-51-65(39-47-72(76)93)59-30-18-7-19-31-59;1-43-26-24-27-44(2)61(43)70-50-34-16-20-38-54(50)72(55-39-21-17-35-51(55)70)63-49(42-68)60(69-9)64(59-58(63)65(5,6)67(66(59,7)8,47-30-12-10-13-31-47)48-32-14-11-15-33-48)73-56-40-22-18-36-52(56)71(53-37-19-23-41-57(53)73)62-45(3)28-25-29-46(62)4;1-60(2,3)44-24-28-49-53(36-44)68-51-34-42(40-18-10-8-11-19-40)22-26-47(51)66(49)58-46(38-64)57(65-7)59(56-55(58)62(30-14-15-31-62)39-63(56)32-16-17-33-63)67-48-27-23-43(41-20-12-9-13-21-41)35-52(48)69-54-37-45(61(4,5)6)25-29-50(54)67;1-33-20-18-21-34(2)48(33)56-38-24-10-14-28-42(38)62(43-29-15-11-25-39(43)56)51-37(32-60)50(61-9)52(47-46(51)53(5,6)55(58,59)54(47,7)8)63-44-30-16-12-26-40(44)57(41-27-13-17-31-45(41)63)49-35(3)22-19-23-36(49)4;1-51(2)38-24-14-16-26-40(38)60(42-28-18-30-58-49(42)51)47-35(32-56)46(57-9)48(61-41-27-17-15-25-39(41)52(3,4)50-43(61)29-19-31-59-50)45-44(47)53(5,6)55(54(45,7)8)36-22-12-10-20-33(36)34-21-11-13-23-37(34)55;1-55-47-38(32-54)48(56-39-20-8-10-22-43(39)58-50-36-18-6-4-16-34(36)24-26-41(50)56)45-46(53(30-14-3-15-31-53)33-52(45)28-12-2-13-29-52)49(47)57-40-21-9-11-23-44(40)59-51-37-19-7-5-17-35(37)25-27-42(51)57;1-53-43-32(28-52)44(56-37-24-12-8-20-33(37)54(30-16-4-2-5-17-30)34-21-9-13-25-38(34)56)41-42(47(50,51)29-46(41,48)49)45(43)57-39-26-14-10-22-35(39)55(31-18-6-3-7-19-31)36-23-11-15-27-40(36)57;;;;;;;/h2-51H,53H2;10-41H,1-8H3;8-13,18-29,34-37H,14-17,30-33,39H2,1-6H3;10-31H,1-8H3;10-31H,1-8H3;4-11,16-27H,2-3,12-15,28-31,33H2;2-27H,29H2;7*1H4
InChIKeyGTNWABRUFIQBDP-UHFFFAOYSA-N
MW6303.43 g/mol
LogP118.65
Rot. Bonds32
About CID 158361711
CID 158361711 (PubChem CID 158361711) has the molecular formula C430H356B2F10N36O4 and a molecular weight of 6303.43 g/mol.
Molecular Properties
| Compound Name | CID 158361711 |
|---|---|
| PubChem CID | 158361711 |
| Molecular Formula | C430H356B2F10N36O4 |
| Molecular Weight | 6303.43 g/mol |
| Exact Mass | 6298.88 |
| IUPAC Name | — |
| SMILES | C.C.C.C.C.C.C.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc31)C1(CCCC1)CC21CCCC1.[C-]#[N+]c1c(C#N)c(N2c3ccccc3B(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3B(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(F)(F)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3C(C)(C)c3ncccc32)c2c(c1N1c3ccccc3C(C)(C)c3ncccc31)C(C)(C)C1(c3ccccc3-c3ccccc31)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3N(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(c1ccccc1)(c1ccccc1)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3ccccc3)c3ccccc32)c2c(c1N1c3ccccc3N(c3ccccc3)c3ccccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccccc3Oc3c2ccc2ccccc32)c2c(c1N1c3ccccc3Oc3c1ccc1ccccc31)C1(CCCCC1)CC21CCCCC1 |
| InChI | InChI=1S/C83H52F4N6.C67H56N6.C63H58N4O2.C55H46B2F2N4.C55H46N6.C53H42N4O2.C47H28F4N6.7CH4/c1-89-79-68(52-88)80(92-69-44-36-62(56-24-12-4-13-25-56)48-73(69)90(66-40-32-60(33-41-66)54-20-8-2-9-21-54)74-49-63(37-45-70(74)92)57-26-14-5-15-27-57)77-78(83(86,87)53-82(77,84)85)81(79)93-71-46-38-64(58-28-16-6-17-29-58)50-75(71)91(67-42-34-61(35-43-67)55-22-10-3-11-23-55)76-51-65(39-47-72(76)93)59-30-18-7-19-31-59;1-43-26-24-27-44(2)61(43)70-50-34-16-20-38-54(50)72(55-39-21-17-35-51(55)70)63-49(42-68)60(69-9)64(59-58(63)65(5,6)67(66(59,7)8,47-30-12-10-13-31-47)48-32-14-11-15-33-48)73-56-40-22-18-36-52(56)71(53-37-19-23-41-57(53)73)62-45(3)28-25-29-46(62)4;1-60(2,3)44-24-28-49-53(36-44)68-51-34-42(40-18-10-8-11-19-40)22-26-47(51)66(49)58-46(38-64)57(65-7)59(56-55(58)62(30-14-15-31-62)39-63(56)32-16-17-33-63)67-48-27-23-43(41-20-12-9-13-21-41)35-52(48)69-54-37-45(61(4,5)6)25-29-50(54)67;1-33-20-18-21-34(2)48(33)56-38-24-10-14-28-42(38)62(43-29-15-11-25-39(43)56)51-37(32-60)50(61-9)52(47-46(51)53(5,6)55(58,59)54(47,7)8)63-44-30-16-12-26-40(44)57(41-27-13-17-31-45(41)63)49-35(3)22-19-23-36(49)4;1-51(2)38-24-14-16-26-40(38)60(42-28-18-30-58-49(42)51)47-35(32-56)46(57-9)48(61-41-27-17-15-25-39(41)52(3,4)50-43(61)29-19-31-59-50)45-44(47)53(5,6)55(54(45,7)8)36-22-12-10-20-33(36)34-21-11-13-23-37(34)55;1-55-47-38(32-54)48(56-39-20-8-10-22-43(39)58-50-36-18-6-4-16-34(36)24-26-41(50)56)45-46(53(30-14-3-15-31-53)33-52(45)28-12-2-13-29-52)49(47)57-40-21-9-11-23-44(40)59-51-37-19-7-5-17-35(37)25-27-42(51)57;1-53-43-32(28-52)44(56-37-24-12-8-20-33(37)54(30-16-4-2-5-17-30)34-21-9-13-25-38(34)56)41-42(47(50,51)29-46(41,48)49)45(43)57-39-26-14-10-22-35(39)55(31-18-6-3-7-19-31)36-23-11-15-27-40(36)57;;;;;;;/h2-51H,53H2;10-41H,1-8H3;8-13,18-29,34-37H,14-17,30-33,39H2,1-6H3;10-31H,1-8H3;10-31H,1-8H3;4-11,16-27H,2-3,12-15,28-31,33H2;2-27H,29H2;7*1H4 |
| InChIKey | GTNWABRUFIQBDP-UHFFFAOYSA-N |
| XLogP | 118.65 |
| TPSA | 324.55 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 482 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 6303.43 |
| LogP ≤ 5 | 118.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of CID 158361711?
The IUPAC name of CID 158361711 (CID 158361711) is not available.
What is the SMILES notation for CID 158361711?
The canonical SMILES for CID 158361711 is C.C.C.C.C.C.C.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccccc4)ccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc32)c2c(c1N1c3ccc(-c4ccccc4)cc3Oc3cc(C(C)(C)C)ccc31)C1(CCCC1)CC21CCCC1.[C-]#[N+]c1c(C#N)c(N2c3ccccc3B(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3B(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(F)(F)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3C(C)(C)c3ncccc32)c2c(c1N1c3ccccc3C(C)(C)c3ncccc31)C(C)(C)C1(c3ccccc3-c3ccccc31)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3c(C)cccc3C)c3ccccc32)c2c(c1N1c3ccccc3N(c3c(C)cccc3C)c3ccccc31)C(C)(C)C(c1ccccc1)(c1ccccc1)C2(C)C.[C-]#[N+]c1c(C#N)c(N2c3ccccc3N(c3ccccc3)c3ccccc32)c2c(c1N1c3ccccc3N(c3ccccc3)c3ccccc31)C(F)(F)CC2(F)F.[C-]#[N+]c1c(C#N)c(N2c3ccccc3Oc3c2ccc2ccccc32)c2c(c1N1c3ccccc3Oc3c1ccc1ccccc31)C1(CCCCC1)CC21CCCCC1.
What is the InChIKey of CID 158361711?
The InChIKey is GTNWABRUFIQBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H52F4N6.C67H56N6.C63H58N4O2.C55H46B2F2N4.C55H46N6.C53H42N4O2.C47H28F4N6.7CH4/c1-89-79-68(52-88)80(92-69-44-36-62(56-24-12-4-13-25-56)48-73(69)90(66-40-32-60(33-41-66)54-20-8-2-9-21-54)74-49-63(37-45-70(74)92)57-26-14-5-15-27-57)77-78(83(86,87)53-82(77,84)85)81(79)93-71-46-38-64(58-28-16-6-17-29-58)50-75(71)91(67-42-34-61(35-43-67)55-22-10-3-11-23-55)76-51-65(39-47-72(76)93)59-30-18-7-19-31-59;1-43-26-24-27-44(2)61(43)70-50-34-16-20-38-54(50)72(55-39-21-17-35-51(55)70)63-49(42-68)60(69-9)64(59-58(63)65(5,6)67(66(59,7)8,47-30-12-10-13-31-47)48-32-14-11-15-33-48)73-56-40-22-18-36-52(56)71(53-37-19-23-41-57(53)73)62-45(3)28-25-29-46(62)4;1-60(2,3)44-24-28-49-53(36-44)68-51-34-42(40-18-10-8-11-19-40)22-26-47(51)66(49)58-46(38-64)57(65-7)59(56-55(58)62(30-14-15-31-62)39-63(56)32-16-17-33-63)67-48-27-23-43(41-20-12-9-13-21-41)35-52(48)69-54-37-45(61(4,5)6)25-29-50(54)67;1-33-20-18-21-34(2)48(33)56-38-24-10-14-28-42(38)62(43-29-15-11-25-39(43)56)51-37(32-60)50(61-9)52(47-46(51)53(5,6)55(58,59)54(47,7)8)63-44-30-16-12-26-40(44)57(41-27-13-17-31-45(41)63)49-35(3)22-19-23-36(49)4;1-51(2)38-24-14-16-26-40(38)60(42-28-18-30-58-49(42)51)47-35(32-56)46(57-9)48(61-41-27-17-15-25-39(41)52(3,4)50-43(61)29-19-31-59-50)45-44(47)53(5,6)55(54(45,7)8)36-22-12-10-20-33(36)34-21-11-13-23-37(34)55;1-55-47-38(32-54)48(56-39-20-8-10-22-43(39)58-50-36-18-6-4-16-34(36)24-26-41(50)56)45-46(53(30-14-3-15-31-53)33-52(45)28-12-2-13-29-52)49(47)57-40-21-9-11-23-44(40)59-51-37-19-7-5-17-35(37)25-27-42(51)57;1-53-43-32(28-52)44(56-37-24-12-8-20-33(37)54(30-16-4-2-5-17-30)34-21-9-13-25-38(34)56)41-42(47(50,51)29-46(41,48)49)45(43)57-39-26-14-10-22-35(39)55(31-18-6-3-7-19-31)36-23-11-15-27-40(36)57;;;;;;;/h2-51H,53H2;10-41H,1-8H3;8-13,18-29,34-37H,14-17,30-33,39H2,1-6H3;10-31H,1-8H3;10-31H,1-8H3;4-11,16-27H,2-3,12-15,28-31,33H2;2-27H,29H2;7*1H4.
What are the key properties of CID 158361711?
CID 158361711 has a molecular weight of 6303.43 g/mol, XLogP of 118.65, 32 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158361711 is sourced from PubChem (CID 158361711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158361711 — identifiers, structure, computed properties (public domain)
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