9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C42H25N5O — CID 118634515

IUPAC9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccc(-c5cn6cccnc6n5)cc4)c23)cc1
InChIInChI=1S/C42H25N5O/c1-2-11-27(12-3-1)47-34-17-8-5-14-30(34)38-39-36(37-31-15-6-9-18-35(31)48-41(37)40(38)47)29-13-4-7-16-33(29)46(39)28-21-19-26(20-22-28)32-25-45-24-10-23-43-42(45)44-32/h1-25H
InChIKeyGNMQKUYGIVIWLF-UHFFFAOYSA-N
MW615.70 g/mol
LogP10.49
Rot. Bonds3

About 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634515) has the molecular formula C42H25N5O and a molecular weight of 615.70 g/mol. Its IUPAC name is 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634515
Molecular FormulaC42H25N5O
Molecular Weight615.70 g/mol
Exact Mass615.21
IUPAC Name9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccc(-c5cn6cccnc6n5)cc4)c23)cc1
InChIInChI=1S/C42H25N5O/c1-2-11-27(12-3-1)47-34-17-8-5-14-30(34)38-39-36(37-31-15-6-9-18-35(31)48-41(37)40(38)47)29-13-4-7-16-33(29)46(39)28-21-19-26(20-22-28)32-25-45-24-10-23-43-42(45)44-32/h1-25H
InChIKeyGNMQKUYGIVIWLF-UHFFFAOYSA-N
XLogP10.49
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634515) is 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccc(-c5cn6cccnc6n5)cc4)c23)cc1.
What is the InChIKey of 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is GNMQKUYGIVIWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O/c1-2-11-27(12-3-1)47-34-17-8-5-14-30(34)38-39-36(37-31-15-6-9-18-35(31)48-41(37)40(38)47)29-13-4-7-16-33(29)46(39)28-21-19-26(20-22-28)32-25-45-24-10-23-43-42(45)44-32/h1-25H.
What are the key properties of 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 615.70 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).