4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile

C44H31N5O3 — CID 136819136

IUPAC4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
SMILESCOc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C44H31N5O3/c1-50-30-11-7-28(8-12-30)43-38-21-17-34(48-38)32-15-19-36(46-32)42(27-5-3-26(25-45)4-6-27)37-20-16-33(47-37)35-18-22-39(49-35)44(41-24-23-40(43)52-41)29-9-13-31(51-2)14-10-29/h3-24,46,48-49H,1-2H3/b34-32-,35-33-,42-36-,42-37-,43-38-,43-40-,44-39-,44-41-
InChIKeyUGXGCDMYKBOUPK-JXOGHGTMSA-N
MW677.76 g/mol
LogP10.89
Rot. Bonds5

About 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile

4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile (PubChem CID 136819136) has the molecular formula C44H31N5O3 and a molecular weight of 677.76 g/mol. Its IUPAC name is 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
PubChem CID136819136
Molecular FormulaC44H31N5O3
Molecular Weight677.76 g/mol
Exact Mass677.24
IUPAC Name4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
SMILESCOc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C44H31N5O3/c1-50-30-11-7-28(8-12-30)43-38-21-17-34(48-38)32-15-19-36(46-32)42(27-5-3-26(25-45)4-6-27)37-20-16-33(47-37)35-18-22-39(49-35)44(41-24-23-40(43)52-41)29-9-13-31(51-2)14-10-29/h3-24,46,48-49H,1-2H3/b34-32-,35-33-,42-36-,42-37-,43-38-,43-40-,44-39-,44-41-
InChIKeyUGXGCDMYKBOUPK-JXOGHGTMSA-N
XLogP10.89
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-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
6-(2,5-dimethoxyphenyl)-15,20-diphenyl-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 101051653
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
6-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136814351
4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 137247156
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10770836
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
CID 136859879
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
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782

Frequently Asked Questions

What is the IUPAC name of 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile?
The IUPAC name of 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile (CID 136819136) is 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile.
What is the SMILES notation for 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile?
The canonical SMILES for 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile is COc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4ccc2o4)C=C3)cc1.
What is the InChIKey of 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile?
The InChIKey is UGXGCDMYKBOUPK-JXOGHGTMSA-N. The full InChI is InChI=1S/C44H31N5O3/c1-50-30-11-7-28(8-12-30)43-38-21-17-34(48-38)32-15-19-36(46-32)42(27-5-3-26(25-45)4-6-27)37-20-16-33(47-37)35-18-22-39(49-35)44(41-24-23-40(43)52-41)29-9-13-31(51-2)14-10-29/h3-24,46,48-49H,1-2H3/b34-32-,35-33-,42-36-,42-37-,43-38-,43-40-,44-39-,44-41-.
What are the key properties of 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile?
4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile has a molecular weight of 677.76 g/mol, XLogP of 10.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile is sourced from PubChem (CID 136819136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).