4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate

C72H64N2O12 — CID 167551576

IUPAC4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(OCCCCOC(=O)C=C)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.C=CC(=O)OCCOc1cc(OCCOC(=O)C=C)cc(-n2c3ccccc3c3c4ccccc4ccc32)c1
InChIInChI=1S/C40H37NO6.C32H27NO6/c1-3-37(42)46-23-11-9-21-44-31-25-30(26-32(27-31)45-22-10-12-24-47-38(43)4-2)41-35-19-17-28-13-5-7-15-33(28)39(35)40-34-16-8-6-14-29(34)18-20-36(40)41;1-3-30(34)38-17-15-36-24-19-23(20-25(21-24)37-16-18-39-31(35)4-2)33-28-12-8-7-11-27(28)32-26-10-6-5-9-22(26)13-14-29(32)33/h3-8,13-20,25-27H,1-2,9-12,21-24H2;3-14,19-21H,1-2,15-18H2
InChIKeyCLXXWKAJVQYOJF-UHFFFAOYSA-N
MW1149.31 g/mol
LogP15.02
Rot. Bonds26

About 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate

4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate (PubChem CID 167551576) has the molecular formula C72H64N2O12 and a molecular weight of 1149.31 g/mol. Its IUPAC name is 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
PubChem CID167551576
Molecular FormulaC72H64N2O12
Molecular Weight1149.31 g/mol
Exact Mass1148.45
IUPAC Name4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1cc(OCCCCOC(=O)C=C)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.C=CC(=O)OCCOc1cc(OCCOC(=O)C=C)cc(-n2c3ccccc3c3c4ccccc4ccc32)c1
InChIInChI=1S/C40H37NO6.C32H27NO6/c1-3-37(42)46-23-11-9-21-44-31-25-30(26-32(27-31)45-22-10-12-24-47-38(43)4-2)41-35-19-17-28-13-5-7-15-33(28)39(35)40-34-16-8-6-14-29(34)18-20-36(40)41;1-3-30(34)38-17-15-36-24-19-23(20-25(21-24)37-16-18-39-31(35)4-2)33-28-12-8-7-11-27(28)32-26-10-6-5-9-22(26)13-14-29(32)33/h3-8,13-20,25-27H,1-2,9-12,21-24H2;3-14,19-21H,1-2,15-18H2
InChIKeyCLXXWKAJVQYOJF-UHFFFAOYSA-N
XLogP15.02
TPSA151.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.31
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 163994910
6-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-oxohexoxy)phenoxy]hexan-3-one
CID 164835904
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
[3-[3-carbazol-9-yl-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 171607196
5-benzo[c]carbazol-7-ylbenzene-1,3-diol
CID 164835898
2-[4-[3-[3-[4-(2-prop-2-enoyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]naphthalen-2-yl]naphthalen-1-yl]oxyethyl prop-2-enoate
CID 118232952
9-(3-carbazol-9-yl-5-hex-5-enoxyphenyl)carbazole
CID 102040847
4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutyl prop-2-enoate
CID 22913120
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate
CID 118672397
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281

Frequently Asked Questions

What is the IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate (CID 167551576) is 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCCCOc1cc(OCCCCOC(=O)C=C)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.C=CC(=O)OCCOc1cc(OCCOC(=O)C=C)cc(-n2c3ccccc3c3c4ccccc4ccc32)c1.
What is the InChIKey of 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate?
The InChIKey is CLXXWKAJVQYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO6.C32H27NO6/c1-3-37(42)46-23-11-9-21-44-31-25-30(26-32(27-31)45-22-10-12-24-47-38(43)4-2)41-35-19-17-28-13-5-7-15-33(28)39(35)40-34-16-8-6-14-29(34)18-20-36(40)41;1-3-30(34)38-17-15-36-24-19-23(20-25(21-24)37-16-18-39-31(35)4-2)33-28-12-8-7-11-27(28)32-26-10-6-5-9-22(26)13-14-29(32)33/h3-8,13-20,25-27H,1-2,9-12,21-24H2;3-14,19-21H,1-2,15-18H2.
What are the key properties of 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate?
4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate has a molecular weight of 1149.31 g/mol, XLogP of 15.02, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate;2-[3-benzo[c]carbazol-7-yl-5-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 167551576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).