12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C37H21NO2 — CID 163499013

IUPAC12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2c3oc4ccccc4c3nc3c2oc2ccccc23)c1
InChIInChI=1S/C37H21NO2/c1-2-13-25-23(10-1)21-30(27-15-4-3-14-26(25)27)22-11-9-12-24(20-22)33-36-34(28-16-5-7-18-31(28)39-36)38-35-29-17-6-8-19-32(29)40-37(33)35/h1-21H
InChIKeyHLBGJASDDOSELS-UHFFFAOYSA-N
MW511.58 g/mol
LogP10.52
Rot. Bonds2

About 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 163499013) has the molecular formula C37H21NO2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID163499013
Molecular FormulaC37H21NO2
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2c3oc4ccccc4c3nc3c2oc2ccccc23)c1
InChIInChI=1S/C37H21NO2/c1-2-13-25-23(10-1)21-30(27-15-4-3-14-26(25)27)22-11-9-12-24(20-22)33-36-34(28-16-5-7-18-31(28)39-36)38-35-29-17-6-8-19-32(29)40-37(33)35/h1-21H
InChIKeyHLBGJASDDOSELS-UHFFFAOYSA-N
XLogP10.52
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

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Related Compounds

4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
CID 163552093
4-(4-phenanthren-9-ylnaphthalen-1-yl)dibenzofuran;4-(5-phenanthren-9-ylnaphthalen-1-yl)dibenzofuran;4-(2-phenanthren-9-ylphenyl)dibenzofuran;4-(3-phenanthren-9-ylphenyl)dibenzofuran
CID 162114359
4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran
CID 158579416
6-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 86667299
4-(7-phenanthren-9-yldibenzofuran-1-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 177129890
2-dibenzofuran-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(3-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 155763962
6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712343
12-[4-(2-phenylbenzo[h]quinolin-4-yl)phenyl]-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 163679299
2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine
CID 163801076
2-(3-phenanthren-9-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273405
4-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536066
2-(3-phenylphenyl)-4-[2-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489845

Frequently Asked Questions

What is the IUPAC name of 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 163499013) is 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2c3oc4ccccc4c3nc3c2oc2ccccc23)c1.
What is the InChIKey of 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is HLBGJASDDOSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO2/c1-2-13-25-23(10-1)21-30(27-15-4-3-14-26(25)27)22-11-9-12-24(20-22)33-36-34(28-16-5-7-18-31(28)39-36)38-35-29-17-6-8-19-32(29)40-37(33)35/h1-21H.
What are the key properties of 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 511.58 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 163499013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).