2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile

C40H32N6 — CID 170541444

IUPAC2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile
SMILESCc1ccc(-c2nc3c(C(C)C)c4nc5c(nc4c(C(C)C)c3nc2-c2ccc(C)cc2)-c2ccccc2C5=C(C#N)C#N)cc1
InChIInChI=1S/C40H32N6/c1-21(2)30-36-37(44-34(26-17-13-24(6)14-18-26)33(43-36)25-15-11-23(5)12-16-25)31(22(3)4)39-38(30)45-35-29-10-8-7-9-28(29)32(40(35)46-39)27(19-41)20-42/h7-18,21-22H,1-6H3
InChIKeyVZZBHGADBFAELF-UHFFFAOYSA-N
MW596.74 g/mol
LogP9.60
Rot. Bonds4

About 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile

2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile (PubChem CID 170541444) has the molecular formula C40H32N6 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile
PubChem CID170541444
Molecular FormulaC40H32N6
Molecular Weight596.74 g/mol
Exact Mass596.27
IUPAC Name2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile
SMILESCc1ccc(-c2nc3c(C(C)C)c4nc5c(nc4c(C(C)C)c3nc2-c2ccc(C)cc2)-c2ccccc2C5=C(C#N)C#N)cc1
InChIInChI=1S/C40H32N6/c1-21(2)30-36-37(44-34(26-17-13-24(6)14-18-26)33(43-36)25-15-11-23(5)12-16-25)31(22(3)4)39-38(30)45-35-29-10-8-7-9-28(29)32(40(35)46-39)27(19-41)20-42/h7-18,21-22H,1-6H3
InChIKeyVZZBHGADBFAELF-UHFFFAOYSA-N
XLogP9.60
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile?
The IUPAC name of 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile (CID 170541444) is 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile is Cc1ccc(-c2nc3c(C(C)C)c4nc5c(nc4c(C(C)C)c3nc2-c2ccc(C)cc2)-c2ccccc2C5=C(C#N)C#N)cc1.
What is the InChIKey of 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile?
The InChIKey is VZZBHGADBFAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6/c1-21(2)30-36-37(44-34(26-17-13-24(6)14-18-26)33(43-36)25-15-11-23(5)12-16-25)31(22(3)4)39-38(30)45-35-29-10-8-7-9-28(29)32(40(35)46-39)27(19-41)20-42/h7-18,21-22H,1-6H3.
What are the key properties of 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile?
2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile has a molecular weight of 596.74 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile is sourced from PubChem (CID 170541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).