9-(1,10-phenanthrolin-2-yl)-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

C42H24N4O — CID 118634533

IUPAC9-(1,10-phenanthrolin-2-yl)-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(-c4ccc5ccc6cccnc6c5n4)c23)cc1
InChIInChI=1S/C42H24N4O/c1-2-12-27(13-3-1)45-31-17-7-5-15-29(31)37-40-35(36-30-16-6-9-19-33(30)47-42(36)41(37)45)28-14-4-8-18-32(28)46(40)34-23-22-26-21-20-25-11-10-24-43-38(25)39(26)44-34/h1-24H
InChIKeyNFGLZEWMYRYNBR-UHFFFAOYSA-N
MW600.68 g/mol
LogP10.88
Rot. Bonds2

About 9-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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 118634533) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 9-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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 CID118634533
Molecular FormulaC42H24N4O
Molecular Weight600.68 g/mol
Exact Mass600.20
IUPAC Name9-(1,10-phenanthrolin-2-yl)-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(-c4ccc5ccc6cccnc6c5n4)c23)cc1
InChIInChI=1S/C42H24N4O/c1-2-12-27(13-3-1)45-31-17-7-5-15-29(31)37-40-35(36-30-16-6-9-19-33(30)47-42(36)41(37)45)28-14-4-8-18-32(28)46(40)34-23-22-26-21-20-25-11-10-24-43-38(25)39(26)44-34/h1-24H
InChIKeyNFGLZEWMYRYNBR-UHFFFAOYSA-N
XLogP10.88
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(1,10-phenanthrolin-2-yl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-phenyl-9-pyridin-4-yl-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 118634621
21-phenyl-18-pyridin-2-yl-9-oxa-18,21-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 118635175
18-phenyl-9-triphenylen-2-yl-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 118634541
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-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 118635347
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 118634436
18-phenyl-9-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)-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 118634547
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-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 118635349
9-(4-diphenylphosphorylphenyl)-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 118634592
18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-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 154993661
3,24-diphenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122523763
21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 118200789
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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 154993650

Frequently Asked Questions

What is the IUPAC name of 9-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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 118634533) is 9-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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(-c4ccc5ccc6cccnc6c5n4)c23)cc1.
What is the InChIKey of 9-(1,10-phenanthrolin-2-yl)-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 NFGLZEWMYRYNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O/c1-2-12-27(13-3-1)45-31-17-7-5-15-29(31)37-40-35(36-30-16-6-9-19-33(30)47-42(36)41(37)45)28-14-4-8-18-32(28)46(40)34-23-22-26-21-20-25-11-10-24-43-38(25)39(26)44-34/h1-24H.
What are the key properties of 9-(1,10-phenanthrolin-2-yl)-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-(1,10-phenanthrolin-2-yl)-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 600.68 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,10-phenanthrolin-2-yl)-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 118634533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).