1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine

C42H25N3O — CID 129124615

IUPAC1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5nccc6c5oc5ccccc56)c4)c23)cc1
InChIInChI=1S/C42H25N3O/c1-2-11-26(12-3-1)39-34-22-21-31-29-15-5-8-19-36(29)45(41(31)38(34)33-17-4-7-18-35(33)44-39)28-14-10-13-27(25-28)40-42-32(23-24-43-40)30-16-6-9-20-37(30)46-42/h1-25H
InChIKeyPXHPGRCKWGCUPH-UHFFFAOYSA-N
MW587.68 g/mol
LogP11.11
Rot. Bonds3

About 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine

1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 129124615) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine
PubChem CID129124615
Molecular FormulaC42H25N3O
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5nccc6c5oc5ccccc56)c4)c23)cc1
InChIInChI=1S/C42H25N3O/c1-2-11-26(12-3-1)39-34-22-21-31-29-15-5-8-19-36(29)45(41(31)38(34)33-17-4-7-18-35(33)44-39)28-14-10-13-27(25-28)40-42-32(23-24-43-40)30-16-6-9-20-37(30)46-42/h1-25H
InChIKeyPXHPGRCKWGCUPH-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine with MolForge

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Related Compounds

3-phenyl-14-[3-(2-phenylbenzimidazol-1-yl)phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123588
3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124079
14-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123411
4-phenyl-15-[3-(4-phenylquinazolin-2-yl)phenyl]-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678197
15-(4-phenylphenyl)-24-[3-(4-phenylquinazolin-2-yl)phenyl]-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678353
14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122308
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
3-[3-[2,6-bis(4-pyridin-4-ylphenyl)-4-pyridinyl]phenyl]-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123689
14-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123341
1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 122471130
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780527
3-(3-diphenylphosphorylphenyl)-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123835

Frequently Asked Questions

What is the IUPAC name of 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine (CID 129124615) is 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine is c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5nccc6c5oc5ccccc56)c4)c23)cc1.
What is the InChIKey of 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is PXHPGRCKWGCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-2-11-26(12-3-1)39-34-22-21-31-29-15-5-8-19-36(29)45(41(31)38(34)33-17-4-7-18-35(33)44-39)28-14-10-13-27(25-28)40-42-32(23-24-43-40)30-16-6-9-20-37(30)46-42/h1-25H.
What are the key properties of 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine?
1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 587.68 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 129124615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).