4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile

C48H26N8 — CID 135476636

IUPAC4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3cc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)N=C3)cc1
InChIInChI=1S/C48H26N8/c49-24-29-1-9-33(10-2-29)45-37-23-44(53-28-37)48(36-15-7-32(27-52)8-16-36)43-22-21-42(56-43)47(35-13-5-31(26-51)6-14-35)41-20-19-40(55-41)46(39-18-17-38(45)54-39)34-11-3-30(25-50)4-12-34/h1-23,28,54,56H/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyWHJWWAAOCJAXBV-BTANPNPPSA-N
MW714.79 g/mol
LogP11.00
Rot. Bonds4

About 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile

4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile (PubChem CID 135476636) has the molecular formula C48H26N8 and a molecular weight of 714.79 g/mol. Its IUPAC name is 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
PubChem CID135476636
Molecular FormulaC48H26N8
Molecular Weight714.79 g/mol
Exact Mass714.23
IUPAC Name4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3cc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)N=C3)cc1
InChIInChI=1S/C48H26N8/c49-24-29-1-9-33(10-2-29)45-37-23-44(53-28-37)48(36-15-7-32(27-52)8-16-36)43-22-21-42(56-43)47(35-13-5-31(26-51)6-14-35)41-20-19-40(55-41)46(39-18-17-38(45)54-39)34-11-3-30(25-50)4-12-34/h1-23,28,54,56H/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+
InChIKeyWHJWWAAOCJAXBV-BTANPNPPSA-N
XLogP11.00
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile with MolForge

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Related Compounds

4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene
CID 136830098
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136814732
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
CID 136859879
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol
CID 142076403
4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 137136154
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

Frequently Asked Questions

What is the IUPAC name of 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile?
The IUPAC name of 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile (CID 135476636) is 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile.
What is the SMILES notation for 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile?
The canonical SMILES for 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile is N#Cc1ccc(-c2c3cc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)N=C3)cc1.
What is the InChIKey of 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile?
The InChIKey is WHJWWAAOCJAXBV-BTANPNPPSA-N. The full InChI is InChI=1S/C48H26N8/c49-24-29-1-9-33(10-2-29)45-37-23-44(53-28-37)48(36-15-7-32(27-52)8-16-36)43-22-21-42(56-43)47(35-13-5-31(26-51)6-14-35)41-20-19-40(55-41)46(39-18-17-38(45)54-39)34-11-3-30(25-50)4-12-34/h1-23,28,54,56H/b45-37+,45-38-,46-39-,46-40-,47-41-,47-42-,48-43-,48-44+.
What are the key properties of 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile?
4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile has a molecular weight of 714.79 g/mol, XLogP of 11.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile is sourced from PubChem (CID 135476636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).