2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile

C42H35N3S — CID 138552124

IUPAC2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(N2c3cc4ccccc4cc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc(C(C)(C)C)c1
InChIInChI=1S/C42H35N3S/c1-41(2,3)29-21-30(42(4,5)6)23-31(22-29)45-37-16-15-33(39-17-14-32(46-39)18-26(24-43)25-44)34-12-9-13-35(40(34)37)36-19-27-10-7-8-11-28(27)20-38(36)45/h7-23H,1-6H3
InChIKeyFBJVHSCPHNQKSP-UHFFFAOYSA-N
MW613.83 g/mol
LogP12.20
Rot. Bonds3

About 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 138552124) has the molecular formula C42H35N3S and a molecular weight of 613.83 g/mol. Its IUPAC name is 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID138552124
Molecular FormulaC42H35N3S
Molecular Weight613.83 g/mol
Exact Mass613.26
IUPAC Name2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(N2c3cc4ccccc4cc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc(C(C)(C)C)c1
InChIInChI=1S/C42H35N3S/c1-41(2,3)29-21-30(42(4,5)6)23-31(22-29)45-37-16-15-33(39-17-14-32(46-39)18-26(24-43)25-44)34-12-9-13-35(40(34)37)36-19-27-10-7-8-11-28(27)20-38(36)45/h7-23H,1-6H3
InChIKeyFBJVHSCPHNQKSP-UHFFFAOYSA-N
XLogP12.20
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 138552124) is 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile is CC(C)(C)c1cc(N2c3cc4ccccc4cc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is FBJVHSCPHNQKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3S/c1-41(2,3)29-21-30(42(4,5)6)23-31(22-29)45-37-16-15-33(39-17-14-32(46-39)18-26(24-43)25-44)34-12-9-13-35(40(34)37)36-19-27-10-7-8-11-28(27)20-38(36)45/h7-23H,1-6H3.
What are the key properties of 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 613.83 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 138552124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).