2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile

C45H29N5 — CID 135930297

IUPAC2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile
SMILESN#CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C45H29N5/c46-27-33-34-28-47-45(33)44(32-19-11-4-12-20-32)40-26-25-39(50-40)43(31-17-9-3-10-18-31)38-24-23-37(49-38)42(30-15-7-2-8-16-30)36-22-21-35(48-36)41(34)29-13-5-1-6-14-29/h1-26,28,33,49H/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+
InChIKeyBASYIAHWIJZJLA-TZHPXGTFSA-N
MW639.76 g/mol
LogP7.75
Rot. Bonds4

About 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile

2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile (PubChem CID 135930297) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile.

Molecular Properties

Compound Name2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile
PubChem CID135930297
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile
SMILESN#CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C45H29N5/c46-27-33-34-28-47-45(33)44(32-19-11-4-12-20-32)40-26-25-39(50-40)43(31-17-9-3-10-18-31)38-24-23-37(49-38)42(30-15-7-2-8-16-30)36-22-21-35(48-36)41(34)29-13-5-1-6-14-29/h1-26,28,33,49H/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+
InChIKeyBASYIAHWIJZJLA-TZHPXGTFSA-N
XLogP7.75
TPSA76.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile?
The IUPAC name of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile (CID 135930297) is 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile.
What is the SMILES notation for 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile?
The canonical SMILES for 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile is N#CC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile?
The InChIKey is BASYIAHWIJZJLA-TZHPXGTFSA-N. The full InChI is InChI=1S/C45H29N5/c46-27-33-34-28-47-45(33)44(32-19-11-4-12-20-32)40-26-25-39(50-40)43(31-17-9-3-10-18-31)38-24-23-37(49-38)42(30-15-7-2-8-16-30)36-22-21-35(48-36)41(34)29-13-5-1-6-14-29/h1-26,28,33,49H/b41-34-,41-35-,42-36-,42-37-,43-38-,43-39-,44-40-,45-44+.
What are the key properties of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile?
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-24-carbonitrile is sourced from PubChem (CID 135930297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).