2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide

C98H162N12O4 — CID 123645695

IUPAC2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide
SMILES[H]/N=C1/C(c2cc(C3=CC(C(C)(C)C)C(=N/Nc4c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc4C(=O)N(CC(CC)CCCC)C(CC)CCCC)/C3=N/[H])ncn2)=CC(C(C)(C)C)C1=NNc1c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc1C(=O)N(CC(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C98H162N12O4/c1-23-39-49-69(31-9)64-107(73(35-13)53-43-27-5)93(111)77-57-47-58-78(94(112)108(74(36-14)54-44-28-6)65-70(32-10)50-40-24-2)89(77)103-105-91-83(97(17,18)19)61-81(87(91)99)85-63-86(102-68-101-85)82-62-84(98(20,21)22)92(88(82)100)106-104-90-79(95(113)109(75(37-15)55-45-29-7)66-71(33-11)51-41-25-3)59-48-60-80(90)96(114)110(76(38-16)56-46-30-8)67-72(34-12)52-42-26-4/h47-48,57-63,68-76,83-84,99-100,103-104H,23-46,49-56,64-67H2,1-22H3/b99-87-,100-88+,105-91?,106-92-
InChIKeyYIUKWKJVDVTMMV-AWMPIPEVSA-N
MW1572.45 g/mol
LogP26.08
Rot. Bonds54

About 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide

2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide (PubChem CID 123645695) has the molecular formula C98H162N12O4 and a molecular weight of 1572.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide
PubChem CID123645695
Molecular FormulaC98H162N12O4
Molecular Weight1572.45 g/mol
Exact Mass1571.28
IUPAC Name2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide
SMILES[H]/N=C1/C(c2cc(C3=CC(C(C)(C)C)C(=N/Nc4c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc4C(=O)N(CC(CC)CCCC)C(CC)CCCC)/C3=N/[H])ncn2)=CC(C(C)(C)C)C1=NNc1c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc1C(=O)N(CC(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C98H162N12O4/c1-23-39-49-69(31-9)64-107(73(35-13)53-43-27-5)93(111)77-57-47-58-78(94(112)108(74(36-14)54-44-28-6)65-70(32-10)50-40-24-2)89(77)103-105-91-83(97(17,18)19)61-81(87(91)99)85-63-86(102-68-101-85)82-62-84(98(20,21)22)92(88(82)100)106-104-90-79(95(113)109(75(37-15)55-45-29-7)66-71(33-11)51-41-25-3)59-48-60-80(90)96(114)110(76(38-16)56-46-30-8)67-72(34-12)52-42-26-4/h47-48,57-63,68-76,83-84,99-100,103-104H,23-46,49-56,64-67H2,1-22H3/b99-87-,100-88+,105-91?,106-92-
InChIKeyYIUKWKJVDVTMMV-AWMPIPEVSA-N
XLogP26.08
TPSA203.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.45
LogP ≤ 526.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide (CID 123645695) is 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide is [H]/N=C1/C(c2cc(C3=CC(C(C)(C)C)C(=N/Nc4c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc4C(=O)N(CC(CC)CCCC)C(CC)CCCC)/C3=N/[H])ncn2)=CC(C(C)(C)C)C1=NNc1c(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cccc1C(=O)N(CC(CC)CCCC)C(CC)CCCC.
What is the InChIKey of 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide?
The InChIKey is YIUKWKJVDVTMMV-AWMPIPEVSA-N. The full InChI is InChI=1S/C98H162N12O4/c1-23-39-49-69(31-9)64-107(73(35-13)53-43-27-5)93(111)77-57-47-58-78(94(112)108(74(36-14)54-44-28-6)65-70(32-10)50-40-24-2)89(77)103-105-91-83(97(17,18)19)61-81(87(91)99)85-63-86(102-68-101-85)82-62-84(98(20,21)22)92(88(82)100)106-104-90-79(95(113)109(75(37-15)55-45-29-7)66-71(33-11)51-41-25-3)59-48-60-80(90)96(114)110(76(38-16)56-46-30-8)67-72(34-12)52-42-26-4/h47-48,57-63,68-76,83-84,99-100,103-104H,23-46,49-56,64-67H2,1-22H3/b99-87-,100-88+,105-91?,106-92-.
What are the key properties of 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide?
2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide has a molecular weight of 1572.45 g/mol, XLogP of 26.08, 54 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[3-[6-[4-[[2,6-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]hydrazinylidene]-3-tert-butyl-5-iminocyclopenten-1-yl]pyrimidin-4-yl]-5-tert-butyl-2-iminocyclopent-3-en-1-ylidene]hydrazinyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 123645695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).