(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene

C39H28N2O2 — CID 177447919

IUPAC(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
SMILESCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3ccc(o3)-c3cocc3/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C39H28N2O2/c1-24-8-12-27(13-9-24)38-32-17-16-31(40-32)37(26-6-4-3-5-7-26)30-23-42-22-29(30)35-20-21-36(43-35)39(34-19-18-33(38)41-34)28-14-10-25(2)11-15-28/h3-23,41H,1-2H3/b37-31-,38-33-,39-34-
InChIKeyUWGILARGSSKMCJ-LRVYWNRBSA-N
MW556.67 g/mol
LogP7.71
Rot. Bonds3

About (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene

(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene (PubChem CID 177447919) has the molecular formula C39H28N2O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene.

Molecular Properties

Compound Name(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
PubChem CID177447919
Molecular FormulaC39H28N2O2
Molecular Weight556.67 g/mol
Exact Mass556.22
IUPAC Name(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
SMILESCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3ccc(o3)-c3cocc3/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C39H28N2O2/c1-24-8-12-27(13-9-24)38-32-17-16-31(40-32)37(26-6-4-3-5-7-26)30-23-42-22-29(30)35-20-21-36(43-35)39(34-19-18-33(38)41-34)28-14-10-25(2)11-15-28/h3-23,41H,1-2H3/b37-31-,38-33-,39-34-
InChIKeyUWGILARGSSKMCJ-LRVYWNRBSA-N
XLogP7.71
TPSA54.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene with MolForge

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Related Compounds

(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
CID 163197084
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658
7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627657
(2Z,7Z,11Z,16Z)-21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6(27),7,9,11,13(25),14,16,19,22-dodecaene
CID 102586628
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
2,7,12,17-tetrakis(4-methylphenyl)-24-[[2-[[2,7,12,17-tetrakis(4-methylphenyl)-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-undecaen-24-yl]methyl]phenyl]methyl]-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
CID 102274438
2,7,12,17-tetrakis(4-methylphenyl)-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-undecaen-24-ol
CID 135472049
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535

Frequently Asked Questions

What is the IUPAC name of (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene?
The IUPAC name of (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene (CID 177447919) is (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene.
What is the SMILES notation for (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene?
The canonical SMILES for (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene is Cc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(C)cc3)c3ccc(o3)-c3cocc3/C(c3ccccc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene?
The InChIKey is UWGILARGSSKMCJ-LRVYWNRBSA-N. The full InChI is InChI=1S/C39H28N2O2/c1-24-8-12-27(13-9-24)38-32-17-16-31(40-32)37(26-6-4-3-5-7-26)30-23-42-22-29(30)35-20-21-36(43-35)39(34-19-18-33(38)41-34)28-14-10-25(2)11-15-28/h3-23,41H,1-2H3/b37-31-,38-33-,39-34-.
What are the key properties of (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene?
(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene has a molecular weight of 556.67 g/mol, XLogP of 7.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene is sourced from PubChem (CID 177447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).