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

C50H36N4O — CID 136814351

IUPAC6-[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
SMILESCc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#CC5C=CC=C5)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C50H36N4O/c1-31-7-15-36(16-8-31)49-44-27-23-40(53-44)38-21-25-42(51-38)48(35-19-13-34(14-20-35)12-11-33-5-3-4-6-33)43-26-22-39(52-43)41-24-28-45(54-41)50(47-30-29-46(49)55-47)37-17-9-32(2)10-18-37/h3-10,13-30,33,51,53-54H,1-2H3/b40-38-,41-39-,48-42-,48-43-,49-44-,49-46-,50-45-,50-47-
InChIKeyRPQDZUQIWNZCJU-QZSZOFDGSA-N
MW708.87 g/mol
LogP12.72
Rot. Bonds3

About 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

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 (PubChem CID 136814351) has the molecular formula C50H36N4O and a molecular weight of 708.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID136814351
Molecular FormulaC50H36N4O
Molecular Weight708.87 g/mol
Exact Mass708.29
IUPAC Name6-[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
SMILESCc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#CC5C=CC=C5)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2o4)C=C3)cc1
InChIInChI=1S/C50H36N4O/c1-31-7-15-36(16-8-31)49-44-27-23-40(53-44)38-21-25-42(51-38)48(35-19-13-34(14-20-35)12-11-33-5-3-4-6-33)43-26-22-39(52-43)41-24-28-45(54-41)50(47-30-29-46(49)55-47)37-17-9-32(2)10-18-37/h3-10,13-30,33,51,53-54H,1-2H3/b40-38-,41-39-,48-42-,48-43-,49-44-,49-46-,50-45-,50-47-
InChIKeyRPQDZUQIWNZCJU-QZSZOFDGSA-N
XLogP12.72
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 512.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
6-cyclopenta-2,4-dien-1-yl-15,20-bis(4-propan-2-ylphenyl)-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 101361909
[6-(4-ethynylphenyl)-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(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
CID 136695445
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
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-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 136729234
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
2-methyl-4-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]but-3-yn-2-ol
CID 11411606
24,26-dimethyl-6,15,20-tris(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 132530319
6-(4-bromophenyl)-11,16-diphenyl-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136857652
6-(4-bromophenyl)-16-(4-methylphenyl)-11-(1H-pyrrol-2-yl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136845890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C#CC5C=CC=C5)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2o4)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is RPQDZUQIWNZCJU-QZSZOFDGSA-N. The full InChI is InChI=1S/C50H36N4O/c1-31-7-15-36(16-8-31)49-44-27-23-40(53-44)38-21-25-42(51-38)48(35-19-13-34(14-20-35)12-11-33-5-3-4-6-33)43-26-22-39(52-43)41-24-28-45(54-41)50(47-30-29-46(49)55-47)37-17-9-32(2)10-18-37/h3-10,13-30,33,51,53-54H,1-2H3/b40-38-,41-39-,48-42-,48-43-,49-44-,49-46-,50-45-,50-47-.
What are the key properties of 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?
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 has a molecular weight of 708.87 g/mol, XLogP of 12.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136814351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).