1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C54H43N — CID 156573515

IUPAC1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC12c3ccccc3-c3cccc(c31)N(c1ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc1)c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C54H43N/c1-53-46-15-7-5-12-42(46)44-14-9-17-51(52(44)53)55(50-25-21-38(32-49(50)53)35-10-3-2-4-11-35)41-22-18-36(19-23-41)37-20-24-48-45(31-37)43-13-6-8-16-47(43)54(48)39-27-33-26-34(29-39)30-40(54)28-33/h2-25,31-34,39-40H,26-30H2,1H3
InChIKeyFZYCBIOSFWUQPX-UHFFFAOYSA-N
MW705.95 g/mol
LogP13.86
Rot. Bonds3

About 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 156573515) has the molecular formula C54H43N and a molecular weight of 705.95 g/mol. Its IUPAC name is 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
PubChem CID156573515
Molecular FormulaC54H43N
Molecular Weight705.95 g/mol
Exact Mass705.34
IUPAC Name1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
SMILESCC12c3ccccc3-c3cccc(c31)N(c1ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc1)c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C54H43N/c1-53-46-15-7-5-12-42(46)44-14-9-17-51(52(44)53)55(50-25-21-38(32-49(50)53)35-10-3-2-4-11-35)41-22-18-36(19-23-41)37-20-24-48-45(31-37)43-13-6-8-16-47(43)54(48)39-27-33-26-34(29-39)30-40(54)28-33/h2-25,31-34,39-40H,26-30H2,1H3
InChIKeyFZYCBIOSFWUQPX-UHFFFAOYSA-N
XLogP13.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

17-(9,9-dimethylfluoren-2-yl)-1-methyl-13-(4-naphthalen-2-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 166803687
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
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-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]
CID 166017922
10-[2-carbazol-9-yl-4-(9,9-dimethylfluoren-3-yl)phenyl]spiro[acridine-9,2'-adamantane]
CID 163938551
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
10-phenyl-2-[4-[3-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[acridine-9,2'-adamantane]
CID 166018119
N-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085916
9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 156567598
3-phenyl-N,N-bis(4-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-3'-ylaniline
CID 156573524
8-phenyl-14-spiro[adamantane-2,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171579464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 156573515) is 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC12c3ccccc3-c3cccc(c31)N(c1ccc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cc1)c1ccc(-c3ccccc3)cc12.
What is the InChIKey of 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is FZYCBIOSFWUQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N/c1-53-46-15-7-5-12-42(46)44-14-9-17-51(52(44)53)55(50-25-21-38(32-49(50)53)35-10-3-2-4-11-35)41-22-18-36(19-23-41)37-20-24-48-45(31-37)43-13-6-8-16-47(43)54(48)39-27-33-26-34(29-39)30-40(54)28-33/h2-25,31-34,39-40H,26-30H2,1H3.
What are the key properties of 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?
1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 705.95 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-17-phenyl-13-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-13-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 156573515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).