14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene

C48H35N3O — CID 135199261

IUPAC14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene
SMILESC[C@]1(C2=Nc3ccccc3C3C4=C(C=CC23)C2=CC=CCC2O4)C=C(c2ccc(-c3cc4cccnc4c4ncccc34)c3ccccc23)C=CC1
InChIInChI=1S/C48H35N3O/c1-48(47-39-23-22-37-35-15-5-7-19-42(35)52-46(37)43(39)38-16-4-6-18-41(38)51-47)24-8-11-30(28-48)31-20-21-34(33-14-3-2-13-32(31)33)40-27-29-12-9-25-49-44(29)45-36(40)17-10-26-50-45/h2-18,20-23,25-28,39,42-43H,19,24H2,1H3/t39?,42?,43?,48-/m1/s1
InChIKeyZAVSGHJKJRNMTM-VDJQXRNLSA-N
MW669.83 g/mol
LogP11.55
Rot. Bonds3

About 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene

14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene (PubChem CID 135199261) has the molecular formula C48H35N3O and a molecular weight of 669.83 g/mol. Its IUPAC name is 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene.

Molecular Properties

Compound Name14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene
PubChem CID135199261
Molecular FormulaC48H35N3O
Molecular Weight669.83 g/mol
Exact Mass669.28
IUPAC Name14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene
SMILESC[C@]1(C2=Nc3ccccc3C3C4=C(C=CC23)C2=CC=CCC2O4)C=C(c2ccc(-c3cc4cccnc4c4ncccc34)c3ccccc23)C=CC1
InChIInChI=1S/C48H35N3O/c1-48(47-39-23-22-37-35-15-5-7-19-42(35)52-46(37)43(39)38-16-4-6-18-41(38)51-47)24-8-11-30(28-48)31-20-21-34(33-14-3-2-13-32(31)33)40-27-29-12-9-25-49-44(29)45-36(40)17-10-26-50-45/h2-18,20-23,25-28,39,42-43H,19,24H2,1H3/t39?,42?,43?,48-/m1/s1
InChIKeyZAVSGHJKJRNMTM-VDJQXRNLSA-N
XLogP11.55
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene?
The IUPAC name of 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene (CID 135199261) is 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene.
What is the SMILES notation for 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene?
The canonical SMILES for 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene is C[C@]1(C2=Nc3ccccc3C3C4=C(C=CC23)C2=CC=CCC2O4)C=C(c2ccc(-c3cc4cccnc4c4ncccc34)c3ccccc23)C=CC1.
What is the InChIKey of 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene?
The InChIKey is ZAVSGHJKJRNMTM-VDJQXRNLSA-N. The full InChI is InChI=1S/C48H35N3O/c1-48(47-39-23-22-37-35-15-5-7-19-42(35)52-46(37)43(39)38-16-4-6-18-41(38)51-47)24-8-11-30(28-48)31-20-21-34(33-14-3-2-13-32(31)33)40-27-29-12-9-25-49-44(29)45-36(40)17-10-26-50-45/h2-18,20-23,25-28,39,42-43H,19,24H2,1H3/t39?,42?,43?,48-/m1/s1.
What are the key properties of 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene?
14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene has a molecular weight of 669.83 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(1R)-1-methyl-3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),6,8,11,14,16,18,20-octaene is sourced from PubChem (CID 135199261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).