4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile

C35H29N — CID 168798414

IUPAC4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)c3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C35H29N/c36-21-22-10-12-25(13-11-22)27-19-31(26-6-2-1-3-7-26)34-30-8-4-5-9-32(30)35(33(34)20-27)28-15-23-14-24(17-28)18-29(35)16-23/h1-13,19-20,23-24,28-29H,14-18H2
InChIKeyPEDWUSQZOLBJDC-UHFFFAOYSA-N
MW463.62 g/mol
LogP8.61
Rot. Bonds2

About 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile

4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile (PubChem CID 168798414) has the molecular formula C35H29N and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile.

Molecular Properties

Compound Name4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile
PubChem CID168798414
Molecular FormulaC35H29N
Molecular Weight463.62 g/mol
Exact Mass463.23
IUPAC Name4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)c3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C35H29N/c36-21-22-10-12-25(13-11-22)27-19-31(26-6-2-1-3-7-26)34-30-8-4-5-9-32(30)35(33(34)20-27)28-15-23-14-24(17-28)18-29(35)16-23/h1-13,19-20,23-24,28-29H,14-18H2
InChIKeyPEDWUSQZOLBJDC-UHFFFAOYSA-N
XLogP8.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[7'-(2,6-diphenyl-4-pyridinyl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798658
2'-chloro-4'-phenylspiro[adamantane-2,9'-fluorene]
CID 168798512
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798698
4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798695
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798437
4-[7'-[4-(2-naphthalen-1-yl-6-phenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798705
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
CID 168798558
2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168834362
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
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798490

Frequently Asked Questions

What is the IUPAC name of 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile?
The IUPAC name of 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile (CID 168798414) is 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile.
What is the SMILES notation for 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile?
The canonical SMILES for 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile is N#Cc1ccc(-c2cc(-c3ccccc3)c3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile?
The InChIKey is PEDWUSQZOLBJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N/c36-21-22-10-12-25(13-11-22)27-19-31(26-6-2-1-3-7-26)34-30-8-4-5-9-32(30)35(33(34)20-27)28-15-23-14-24(17-28)18-29(35)16-23/h1-13,19-20,23-24,28-29H,14-18H2.
What are the key properties of 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile?
4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile has a molecular weight of 463.62 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile is sourced from PubChem (CID 168798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).