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

C60H42N2O — CID 167353805

IUPAC18-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
SMILESc1ccc(-c2nc3oc4c5ccccc5c5ccccc5c4c3nc2-c2ccc3cc(-c4cccc5c4C4(c6c-5ccc5ccccc65)C5CC6CC(C5)CC4C6)ccc3c2)cc1
InChIInChI=1S/C60H42N2O/c1-2-12-37(13-3-1)55-56(61-57-52-48-17-8-6-15-46(48)47-16-7-9-18-51(47)58(52)63-59(57)62-55)41-24-22-38-32-40(23-21-39(38)33-41)45-19-10-20-49-50-26-25-36-11-4-5-14-44(36)53(50)60(54(45)49)42-28-34-27-35(30-42)31-43(60)29-34/h1-26,32-35,42-43H,27-31H2
InChIKeyKDLUWYRAGMCDJN-UHFFFAOYSA-N
MW807.01 g/mol
LogP15.71
Rot. Bonds3

About 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

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 (PubChem CID 167353805) has the molecular formula C60H42N2O and a molecular weight of 807.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID167353805
Molecular FormulaC60H42N2O
Molecular Weight807.01 g/mol
Exact Mass806.33
IUPAC Name18-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
SMILESc1ccc(-c2nc3oc4c5ccccc5c5ccccc5c4c3nc2-c2ccc3cc(-c4cccc5c4C4(c6c-5ccc5ccccc65)C5CC6CC(C5)CC4C6)ccc3c2)cc1
InChIInChI=1S/C60H42N2O/c1-2-12-37(13-3-1)55-56(61-57-52-48-17-8-6-15-46(48)47-16-7-9-18-51(47)58(52)63-59(57)62-55)41-24-22-38-32-40(23-21-39(38)33-41)45-19-10-20-49-50-26-25-36-11-4-5-14-44(36)53(50)60(54(45)49)42-28-34-27-35(30-42)31-43(60)29-34/h1-26,32-35,42-43H,27-31H2
InChIKeyKDLUWYRAGMCDJN-UHFFFAOYSA-N
XLogP15.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-phenyl-3-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylphenanthro[9,10-b]pyrazine
CID 167353810
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
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
14-[6-(3-phenylquinoxalin-2-yl)naphthalen-2-yl]spiro[14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene-3,2'-adamantane]
CID 164819479
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353713
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
7'-(7-bromonaphthalen-2-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 167353716
8'-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 168808966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3oc4c5ccccc5c5ccccc5c4c3nc2-c2ccc3cc(-c4cccc5c4C4(c6c-5ccc5ccccc65)C5CC6CC(C5)CC4C6)ccc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is KDLUWYRAGMCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2O/c1-2-12-37(13-3-1)55-56(61-57-52-48-17-8-6-15-46(48)47-16-7-9-18-51(47)58(52)63-59(57)62-55)41-24-22-38-32-40(23-21-39(38)33-41)45-19-10-20-49-50-26-25-36-11-4-5-14-44(36)53(50)60(54(45)49)42-28-34-27-35(30-42)31-43(60)29-34/h1-26,32-35,42-43H,27-31H2.
What are the key properties of 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?
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 has a molecular weight of 807.01 g/mol, XLogP of 15.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167353805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).