18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C50H36N2O — CID 167353600

IUPAC18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc3c(c2)-c2cc4ccccc4cc2C32C3CC4CC(C3)CC2C4)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C50H36N2O/c1-2-9-32-26-44-42(24-31(32)8-1)41-25-33(16-17-43(41)50(44)35-19-28-18-29(21-35)22-36(50)20-28)30-10-7-11-34(23-30)45-27-51-47-46-39-14-5-3-12-37(39)38-13-4-6-15-40(38)48(46)53-49(47)52-45/h1-17,23-29,35-36H,18-22H2
InChIKeyIYIFZNBKAMFKFM-UHFFFAOYSA-N
MW680.85 g/mol
LogP12.89
Rot. Bonds2

About 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 167353600) has the molecular formula C50H36N2O and a molecular weight of 680.85 g/mol. Its IUPAC name is 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID167353600
Molecular FormulaC50H36N2O
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc3c(c2)-c2cc4ccccc4cc2C32C3CC4CC(C3)CC2C4)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C50H36N2O/c1-2-9-32-26-44-42(24-31(32)8-1)41-25-33(16-17-43(41)50(44)35-19-28-18-29(21-35)22-36(50)20-28)30-10-7-11-34(23-30)45-27-51-47-46-39-14-5-3-12-37(39)38-13-4-6-15-40(38)48(46)53-49(47)52-45/h1-17,23-29,35-36H,18-22H2
InChIKeyIYIFZNBKAMFKFM-UHFFFAOYSA-N
XLogP12.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene 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-17-(6-spiro[adamantane-2,11'-benzo[a]fluorene]-10'-ylnaphthalen-2-yl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 167353805
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-phenyl-4-pyridin-2-yl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353709
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674
3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
CID 164818888
trimethyl-[4-[3-[10-(6-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]silane
CID 164819102
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985
14-(3-dibenzofuran-4-ylphenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456832
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359

Frequently Asked Questions

What is the IUPAC name of 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 167353600) is 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1cc(-c2ccc3c(c2)-c2cc4ccccc4cc2C32C3CC4CC(C3)CC2C4)cc(-c2cnc3c(n2)oc2c4ccccc4c4ccccc4c32)c1.
What is the InChIKey of 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is IYIFZNBKAMFKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O/c1-2-9-32-26-44-42(24-31(32)8-1)41-25-33(16-17-43(41)50(44)35-19-28-18-29(21-35)22-36(50)20-28)30-10-7-11-34(23-30)45-27-51-47-46-39-14-5-3-12-37(39)38-13-4-6-15-40(38)48(46)53-49(47)52-45/h1-17,23-29,35-36H,18-22H2.
What are the key properties of 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 680.85 g/mol, XLogP of 12.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-ylphenyl)-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 167353600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).