CID 158361711

C430H356B2F10N36O4 — CID 158361711

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 NameCID 158361711
PubChem CID158361711
Molecular FormulaC430H356B2F10N36O4
Molecular Weight6303.43 g/mol
Exact Mass6298.88
IUPAC Name—
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
XLogP118.65
TPSA324.55 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms482
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006303.43
LogP ≤ 5118.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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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).