CID 159252717

C288H299N13 — CID 159252717

IUPAC—
SMILESC(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1c2ccccc2c(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12.C(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1cccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C90H66N4.C82H62N4.C58H45N3.C58H50N2.38H2/c1-9-29-71(30-10-1)91(72-31-11-2-12-32-72)79-57-49-67(50-58-79)87(68-51-59-80(60-52-68)92(73-33-13-3-14-34-73)74-35-15-4-16-36-74)65-89-83-45-25-27-47-85(83)90(86-48-28-26-46-84(86)89)66-88(69-53-61-81(62-54-69)93(75-37-17-5-18-38-75)76-39-19-6-20-40-76)70-55-63-82(64-56-70)94(77-41-21-7-22-42-77)78-43-23-8-24-44-78;1-9-25-69(26-10-1)83(70-27-11-2-12-28-70)77-53-45-65(46-54-77)81(66-47-55-78(56-48-66)84(71-29-13-3-14-30-71)72-31-15-4-16-32-72)61-63-41-43-64(44-42-63)62-82(67-49-57-79(58-50-67)85(73-33-17-5-18-34-73)74-35-19-6-20-36-74)68-51-59-80(60-52-68)86(75-37-21-7-22-38-75)76-39-23-8-24-40-76;1-6-16-50(17-7-1)59(51-18-8-2-9-19-51)55-38-30-46(31-39-55)26-28-48-34-42-57(43-35-48)61(54-24-14-5-15-25-54)58-44-36-49(37-45-58)29-27-47-32-40-56(41-33-47)60(52-20-10-3-11-21-52)53-22-12-4-13-23-53;1-43-9-5-13-55(39-43)59(56-14-6-10-44(2)40-56)53-35-31-51(32-36-53)29-27-49-23-19-47(20-24-49)17-18-48-21-25-50(26-22-48)28-30-52-33-37-54(38-34-52)60(57-15-7-11-45(3)41-57)58-16-8-12-46(4)42-58;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-66H;1-62H;1-45H;5-42H,1-4H3;38*1H/b;;28-26+,29-27+;18-17+,29-27+,30-28+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;36*1+1D;2*1+1
InChIKeyKVMULBDTNVYFMG-XQAIXMADSA-N
MW4017.10 g/mol
LogP89.95
Rot. Bonds61

About CID 159252717

CID 159252717 (PubChem CID 159252717) has the molecular formula C288H299N13 and a molecular weight of 4017.10 g/mol.

Molecular Properties

Compound NameCID 159252717
PubChem CID159252717
Molecular FormulaC288H299N13
Molecular Weight4017.10 g/mol
Exact Mass4013.84
IUPAC Name—
SMILESC(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1c2ccccc2c(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12.C(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1cccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C90H66N4.C82H62N4.C58H45N3.C58H50N2.38H2/c1-9-29-71(30-10-1)91(72-31-11-2-12-32-72)79-57-49-67(50-58-79)87(68-51-59-80(60-52-68)92(73-33-13-3-14-34-73)74-35-15-4-16-36-74)65-89-83-45-25-27-47-85(83)90(86-48-28-26-46-84(86)89)66-88(69-53-61-81(62-54-69)93(75-37-17-5-18-38-75)76-39-19-6-20-40-76)70-55-63-82(64-56-70)94(77-41-21-7-22-42-77)78-43-23-8-24-44-78;1-9-25-69(26-10-1)83(70-27-11-2-12-28-70)77-53-45-65(46-54-77)81(66-47-55-78(56-48-66)84(71-29-13-3-14-30-71)72-31-15-4-16-32-72)61-63-41-43-64(44-42-63)62-82(67-49-57-79(58-50-67)85(73-33-17-5-18-34-73)74-35-19-6-20-36-74)68-51-59-80(60-52-68)86(75-37-21-7-22-38-75)76-39-23-8-24-40-76;1-6-16-50(17-7-1)59(51-18-8-2-9-19-51)55-38-30-46(31-39-55)26-28-48-34-42-57(43-35-48)61(54-24-14-5-15-25-54)58-44-36-49(37-45-58)29-27-47-32-40-56(41-33-47)60(52-20-10-3-11-21-52)53-22-12-4-13-23-53;1-43-9-5-13-55(39-43)59(56-14-6-10-44(2)40-56)53-35-31-51(32-36-53)29-27-49-23-19-47(20-24-49)17-18-48-21-25-50(26-22-48)28-30-52-33-37-54(38-34-52)60(57-15-7-11-45(3)41-57)58-16-8-12-46(4)42-58;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-66H;1-62H;1-45H;5-42H,1-4H3;38*1H/b;;28-26+,29-27+;18-17+,29-27+,30-28+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;36*1+1D;2*1+1
InChIKeyKVMULBDTNVYFMG-XQAIXMADSA-N
XLogP89.95
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds61
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004017.10
LogP ≤ 589.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of CID 159252717?
The IUPAC name of CID 159252717 (CID 159252717) is not available.
What is the SMILES notation for CID 159252717?
The canonical SMILES for CID 159252717 is C(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1c2ccccc2c(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12.C(=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(C=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.Cc1cccc(N(c2ccc(/C=C/c3ccc(/C=C/c4ccc(/C=C/c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159252717?
The InChIKey is KVMULBDTNVYFMG-XQAIXMADSA-N. The full InChI is InChI=1S/C90H66N4.C82H62N4.C58H45N3.C58H50N2.38H2/c1-9-29-71(30-10-1)91(72-31-11-2-12-32-72)79-57-49-67(50-58-79)87(68-51-59-80(60-52-68)92(73-33-13-3-14-34-73)74-35-15-4-16-36-74)65-89-83-45-25-27-47-85(83)90(86-48-28-26-46-84(86)89)66-88(69-53-61-81(62-54-69)93(75-37-17-5-18-38-75)76-39-19-6-20-40-76)70-55-63-82(64-56-70)94(77-41-21-7-22-42-77)78-43-23-8-24-44-78;1-9-25-69(26-10-1)83(70-27-11-2-12-28-70)77-53-45-65(46-54-77)81(66-47-55-78(56-48-66)84(71-29-13-3-14-30-71)72-31-15-4-16-32-72)61-63-41-43-64(44-42-63)62-82(67-49-57-79(58-50-67)85(73-33-17-5-18-34-73)74-35-19-6-20-36-74)68-51-59-80(60-52-68)86(75-37-21-7-22-38-75)76-39-23-8-24-40-76;1-6-16-50(17-7-1)59(51-18-8-2-9-19-51)55-38-30-46(31-39-55)26-28-48-34-42-57(43-35-48)61(54-24-14-5-15-25-54)58-44-36-49(37-45-58)29-27-47-32-40-56(41-33-47)60(52-20-10-3-11-21-52)53-22-12-4-13-23-53;1-43-9-5-13-55(39-43)59(56-14-6-10-44(2)40-56)53-35-31-51(32-36-53)29-27-49-23-19-47(20-24-49)17-18-48-21-25-50(26-22-48)28-30-52-33-37-54(38-34-52)60(57-15-7-11-45(3)41-57)58-16-8-12-46(4)42-58;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-66H;1-62H;1-45H;5-42H,1-4H3;38*1H/b;;28-26+,29-27+;18-17+,29-27+,30-28+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;36*1+1D;2*1+1.
What are the key properties of CID 159252717?
CID 159252717 has a molecular weight of 4017.10 g/mol, XLogP of 89.95, 61 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159252717 is sourced from PubChem (CID 159252717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).