22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

C94H98N6O4 — CID 58183724

IUPAC22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C6=O)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C2=O
InChIInChI=1S/C94H98N6O4/c1-87(2,3)53-91(13,14)58-22-30-62(31-23-58)97(63-32-24-59(25-33-63)92(15,16)54-88(4,5)6)66-38-42-68(43-39-66)99-83(101)72-49-47-71-80-76(96-21)51-75-79-73(48-46-70(82(79)80)77-57(52-95)50-74(85(99)103)78(72)81(71)77)84(102)100(86(75)104)69-44-40-67(41-45-69)98(64-34-26-60(27-35-64)93(17,18)55-89(7,8)9)65-36-28-61(29-37-65)94(19,20)56-90(10,11)12/h22-51H,53-56H2,1-20H3
InChIKeyCXBAOUOVAXXEKE-UHFFFAOYSA-N
MW1375.86 g/mol
LogP25.56
Rot. Bonds16

About 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (PubChem CID 58183724) has the molecular formula C94H98N6O4 and a molecular weight of 1375.86 g/mol. Its IUPAC name is 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

Molecular Properties

Compound Name22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
PubChem CID58183724
Molecular FormulaC94H98N6O4
Molecular Weight1375.86 g/mol
Exact Mass1374.76
IUPAC Name22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C6=O)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C2=O
InChIInChI=1S/C94H98N6O4/c1-87(2,3)53-91(13,14)58-22-30-62(31-23-58)97(63-32-24-59(25-33-63)92(15,16)54-88(4,5)6)66-38-42-68(43-39-66)99-83(101)72-49-47-71-80-76(96-21)51-75-79-73(48-46-70(82(79)80)77-57(52-95)50-74(85(99)103)78(72)81(71)77)84(102)100(86(75)104)69-44-40-67(41-45-69)98(64-34-26-60(27-35-64)93(17,18)55-89(7,8)9)65-36-28-61(29-37-65)94(19,20)56-90(10,11)12/h22-51H,53-56H2,1-20H3
InChIKeyCXBAOUOVAXXEKE-UHFFFAOYSA-N
XLogP25.56
TPSA109.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001375.86
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The IUPAC name of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (CID 58183724) is 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.
What is the SMILES notation for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The canonical SMILES for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C6=O)C(=O)N(c1ccc(N(c3ccc(C(C)(C)CC(C)(C)C)cc3)c3ccc(C(C)(C)CC(C)(C)C)cc3)cc1)C2=O.
What is the InChIKey of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
The InChIKey is CXBAOUOVAXXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H98N6O4/c1-87(2,3)53-91(13,14)58-22-30-62(31-23-58)97(63-32-24-59(25-33-63)92(15,16)54-88(4,5)6)66-38-42-68(43-39-66)99-83(101)72-49-47-71-80-76(96-21)51-75-79-73(48-46-70(82(79)80)77-57(52-95)50-74(85(99)103)78(72)81(71)77)84(102)100(86(75)104)69-44-40-67(41-45-69)98(64-34-26-60(27-35-64)93(17,18)55-89(7,8)9)65-36-28-61(29-37-65)94(19,20)56-90(10,11)12/h22-51H,53-56H2,1-20H3.
What are the key properties of 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?
22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile has a molecular weight of 1375.86 g/mol, XLogP of 25.56, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is sourced from PubChem (CID 58183724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).