12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]

C52H39N — CID 164819528

IUPAC12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]
SMILESc1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-n2c3cc4c(cc3c3cc5ccccc5cc32)C2(c3ccccc3-4)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C52H39N/c1-2-10-36-28-50-46(27-35(36)9-1)47-29-49-45(44-14-5-6-15-48(44)52(49)39-21-31-20-32(23-39)24-40(52)22-31)30-51(47)53(50)41-12-7-11-34(26-41)37-18-19-43-38(25-37)17-16-33-8-3-4-13-42(33)43/h1-19,25-32,39-40H,20-24H2
InChIKeyYIOFFJSDBUQMQY-UHFFFAOYSA-N
MW677.89 g/mol
LogP13.63
Rot. Bonds2

About 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]

12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] (PubChem CID 164819528) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane].

Molecular Properties

Compound Name12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]
PubChem CID164819528
Molecular FormulaC52H39N
Molecular Weight677.89 g/mol
Exact Mass677.31
IUPAC Name12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]
SMILESc1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-n2c3cc4c(cc3c3cc5ccccc5cc32)C2(c3ccccc3-4)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C52H39N/c1-2-10-36-28-50-46(27-35(36)9-1)47-29-49-45(44-14-5-6-15-48(44)52(49)39-21-31-20-32(23-39)24-40(52)22-31)30-51(47)53(50)41-12-7-11-34(26-41)37-18-19-43-38(25-37)17-16-33-8-3-4-13-42(33)43/h1-19,25-32,39-40H,20-24H2
InChIKeyYIOFFJSDBUQMQY-UHFFFAOYSA-N
XLogP13.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] with MolForge

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Related Compounds

2-(9-naphthalen-1-ylcarbazol-2-yl)-9-(6-spiro[adamantane-2,9'-fluorene]-2'-ylphenanthren-3-yl)carbazole;2-[9-(3-phenylphenyl)carbazol-2-yl]-9-(7-spiro[adamantane-2,9'-fluorene]-2'-ylphenanthren-2-yl)carbazole
CID 165074114
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(3-phenylphenyl)carbazol-4-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;4-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164952773
12-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 164819419
12-[3-(4-naphthalen-1-ylphenyl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-[4-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane];12-(3-pyridin-2-ylnaphthalen-2-yl)spiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,2'-adamantane]
CID 165071507
11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
2-(9-dibenzofuran-3-ylcarbazol-2-yl)-9-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]carbazole;2-[2-[9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]carbazol-9-yl]-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165110729
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
N-(3-carbazol-9-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)naphthalen-2-amine
CID 156568213
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
2-(9-dibenzofuran-2-ylcarbazol-2-yl)-9-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-2'-ylfluoren-3-yl)carbazole;9-phenanthren-2-yl-2-[9-[4-(2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-9-yl)phenyl]carbazol-2-yl]carbazole
CID 165043063

Frequently Asked Questions

What is the IUPAC name of 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The IUPAC name of 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] (CID 164819528) is 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane].
What is the SMILES notation for 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The canonical SMILES for 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] is c1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-n2c3cc4c(cc3c3cc5ccccc5cc32)C2(c3ccccc3-4)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
The InChIKey is YIOFFJSDBUQMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-2-10-36-28-50-46(27-35(36)9-1)47-29-49-45(44-14-5-6-15-48(44)52(49)39-21-31-20-32(23-39)24-40(52)22-31)30-51(47)53(50)41-12-7-11-34(26-41)37-18-19-43-38(25-37)17-16-33-8-3-4-13-42(33)43/h1-19,25-32,39-40H,20-24H2.
What are the key properties of 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane]?
12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] has a molecular weight of 677.89 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-phenanthren-2-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene-22,2'-adamantane] is sourced from PubChem (CID 164819528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).