(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile

C45H31N5O — CID 136901766

IUPAC(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
SMILESN#CC1=C2C(=O)C(N1)C(c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C45H31N5O/c46-27-38-43-41(30-17-9-3-10-18-30)36-25-23-34(48-36)39(28-13-5-1-6-14-28)32-21-22-33(47-32)40(29-15-7-2-8-16-29)35-24-26-37(49-35)42(44(50-38)45(43)51)31-19-11-4-12-20-31/h1-26,42,44,48-50H/b39-34-,40-33-,41-36-
InChIKeyVKHBLHXCRWHLKJ-WSGRUULKSA-N
MW657.78 g/mol
LogP6.68
Rot. Bonds4

About (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile

(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile (PubChem CID 136901766) has the molecular formula C45H31N5O and a molecular weight of 657.78 g/mol. Its IUPAC name is (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile.

Molecular Properties

Compound Name(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
PubChem CID136901766
Molecular FormulaC45H31N5O
Molecular Weight657.78 g/mol
Exact Mass657.25
IUPAC Name(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
SMILESN#CC1=C2C(=O)C(N1)C(c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C45H31N5O/c46-27-38-43-41(30-17-9-3-10-18-30)36-25-23-34(48-36)39(28-13-5-1-6-14-28)32-21-22-33(47-32)40(29-15-7-2-8-16-29)35-24-26-37(49-35)42(44(50-38)45(43)51)31-19-11-4-12-20-31/h1-26,42,44,48-50H/b39-34-,40-33-,41-36-
InChIKeyVKHBLHXCRWHLKJ-WSGRUULKSA-N
XLogP6.68
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile?
The IUPAC name of (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile (CID 136901766) is (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile.
What is the SMILES notation for (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile?
The canonical SMILES for (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile is N#CC1=C2C(=O)C(N1)C(c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.
What is the InChIKey of (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile?
The InChIKey is VKHBLHXCRWHLKJ-WSGRUULKSA-N. The full InChI is InChI=1S/C45H31N5O/c46-27-38-43-41(30-17-9-3-10-18-30)36-25-23-34(48-36)39(28-13-5-1-6-14-28)32-21-22-33(47-32)40(29-15-7-2-8-16-29)35-24-26-37(49-35)42(44(50-38)45(43)51)31-19-11-4-12-20-31/h1-26,42,44,48-50H/b39-34-,40-33-,41-36-.
What are the key properties of (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile?
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile has a molecular weight of 657.78 g/mol, XLogP of 6.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile is sourced from PubChem (CID 136901766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).