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

C55H44N4O — CID 136729234

IUPAC6-[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
SMILESCc1cc(C)c(-c2c3ccc([nH]3)c3nc(c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc2o4)C=C3)c(C)c1
InChIInChI=1S/C55H44N4O/c1-32-27-34(3)51(35(4)28-32)54-47-23-19-43(58-47)41-17-21-45(56-41)53(40-14-10-13-39(31-40)16-15-38-11-8-7-9-12-38)46-22-18-42(57-46)44-20-24-48(59-44)55(50-26-25-49(54)60-50)52-36(5)29-33(2)30-37(52)6/h7-14,17-31,56,58-59H,1-6H3/b43-41-,44-42-,53-45-,53-46-,54-47+,54-49+,55-48+,55-50+
InChIKeyRLWUHIRQSAEMQY-VYQZNIRNSA-N
MW776.98 g/mol
LogP14.26
Rot. Bonds3

About 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

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 (PubChem CID 136729234) has the molecular formula C55H44N4O and a molecular weight of 776.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID136729234
Molecular FormulaC55H44N4O
Molecular Weight776.98 g/mol
Exact Mass776.35
IUPAC Name6-[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
SMILESCc1cc(C)c(-c2c3ccc([nH]3)c3nc(c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc2o4)C=C3)c(C)c1
InChIInChI=1S/C55H44N4O/c1-32-27-34(3)51(35(4)28-32)54-47-23-19-43(58-47)41-17-21-45(56-41)53(40-14-10-13-39(31-40)16-15-38-11-8-7-9-12-38)46-22-18-42(57-46)44-20-24-48(59-44)55(50-26-25-49(54)60-50)52-36(5)29-33(2)30-37(52)6/h7-14,17-31,56,58-59H,1-6H3/b43-41-,44-42-,53-45-,53-46-,54-47+,54-49+,55-48+,55-50+
InChIKeyRLWUHIRQSAEMQY-VYQZNIRNSA-N
XLogP14.26
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 10350158
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
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
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
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
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
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(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaene
CID 136674648
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(-c2c3ccc([nH]3)c3nc(c(-c4cccc(C#Cc5ccccc5)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc2o4)C=C3)c(C)c1.
What is the InChIKey of 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?
The InChIKey is RLWUHIRQSAEMQY-VYQZNIRNSA-N. The full InChI is InChI=1S/C55H44N4O/c1-32-27-34(3)51(35(4)28-32)54-47-23-19-43(58-47)41-17-21-45(56-41)53(40-14-10-13-39(31-40)16-15-38-11-8-7-9-12-38)46-22-18-42(57-46)44-20-24-48(59-44)55(50-26-25-49(54)60-50)52-36(5)29-33(2)30-37(52)6/h7-14,17-31,56,58-59H,1-6H3/b43-41-,44-42-,53-45-,53-46-,54-47+,54-49+,55-48+,55-50+.
What are the key properties of 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?
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 has a molecular weight of 776.98 g/mol, XLogP of 14.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136729234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).