8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline

C47H37N — CID 166017802

IUPAC8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54C5CC6CC(C5)CC4C6)c4ccccc34)c3ccncc23)cc1
InChIInChI=1S/C47H37N/c1-2-8-31(9-3-1)35-15-17-40(41-20-21-48-28-44(35)41)39-18-16-36(37-10-4-5-11-38(37)39)32-14-19-46-43(27-32)42-12-6-7-13-45(42)47(46)33-23-29-22-30(25-33)26-34(47)24-29/h1-21,27-30,33-34H,22-26H2
InChIKeyDWXBPJKKYCSQJU-UHFFFAOYSA-N
MW615.82 g/mol
LogP12.11
Rot. Bonds3

About 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline

8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline (PubChem CID 166017802) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline.

Molecular Properties

Compound Name8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline
PubChem CID166017802
Molecular FormulaC47H37N
Molecular Weight615.82 g/mol
Exact Mass615.29
IUPAC Name8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54C5CC6CC(C5)CC4C6)c4ccccc34)c3ccncc23)cc1
InChIInChI=1S/C47H37N/c1-2-8-31(9-3-1)35-15-17-40(41-20-21-48-28-44(35)41)39-18-16-36(37-10-4-5-11-38(37)39)32-14-19-46-43(27-32)42-12-6-7-13-45(42)47(46)33-23-29-22-30(25-33)26-34(47)24-29/h1-21,27-30,33-34H,22-26H2
InChIKeyDWXBPJKKYCSQJU-UHFFFAOYSA-N
XLogP12.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-phenylphenyl)-N-(5-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)pyridin-3-amine
CID 156573702
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
N-(2,4-diphenylphenyl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567475
N-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 171736050
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
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;2-[3-[7'-[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;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
4-naphthalen-1-yl-1-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
CID 168803856
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
N-(4-phenylnaphthalen-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722773
5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 168803941
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline?
The IUPAC name of 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline (CID 166017802) is 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline.
What is the SMILES notation for 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline?
The canonical SMILES for 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline is c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54C5CC6CC(C5)CC4C6)c4ccccc34)c3ccncc23)cc1.
What is the InChIKey of 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline?
The InChIKey is DWXBPJKKYCSQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-2-8-31(9-3-1)35-15-17-40(41-20-21-48-28-44(35)41)39-18-16-36(37-10-4-5-11-38(37)39)32-14-19-46-43(27-32)42-12-6-7-13-45(42)47(46)33-23-29-22-30(25-33)26-34(47)24-29/h1-21,27-30,33-34H,22-26H2.
What are the key properties of 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline?
8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline has a molecular weight of 615.82 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-5-(4-spiro[adamantane-2,9'-fluorene]-3'-ylnaphthalen-1-yl)isoquinoline is sourced from PubChem (CID 166017802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).