3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline

C53H42N4 — CID 168834525

IUPAC3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c(c(-c4nc(-c5ccccc5)cc(-c5cnc6c(ccc7cccnc76)c5)n4)c21)-c1ccccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C53H42N4/c1-52(2)41-16-8-6-14-38(41)40-27-43-46(39-15-7-9-17-42(39)53(43)36-22-30-21-31(24-36)25-37(53)23-30)47(48(40)52)51-56-44(32-11-4-3-5-12-32)28-45(57-51)35-26-34-19-18-33-13-10-20-54-49(33)50(34)55-29-35/h3-20,26-31,36-37H,21-25H2,1-2H3
InChIKeyAFFZRNZNMWKWBB-UHFFFAOYSA-N
MW734.95 g/mol
LogP12.60
Rot. Bonds3

About 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline

3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 168834525) has the molecular formula C53H42N4 and a molecular weight of 734.95 g/mol. Its IUPAC name is 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline
PubChem CID168834525
Molecular FormulaC53H42N4
Molecular Weight734.95 g/mol
Exact Mass734.34
IUPAC Name3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c(c(-c4nc(-c5ccccc5)cc(-c5cnc6c(ccc7cccnc76)c5)n4)c21)-c1ccccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C53H42N4/c1-52(2)41-16-8-6-14-38(41)40-27-43-46(39-15-7-9-17-42(39)53(43)36-22-30-21-31(24-36)25-37(53)23-30)47(48(40)52)51-56-44(32-11-4-3-5-12-32)28-45(57-51)35-26-34-19-18-33-13-10-20-54-49(33)50(34)55-29-35/h3-20,26-31,36-37H,21-25H2,1-2H3
InChIKeyAFFZRNZNMWKWBB-UHFFFAOYSA-N
XLogP12.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline;N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-4'-yl-1,10-phenanthrolin-3-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-(3-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)aniline
CID 159390051
3-[2-[4-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,2'-adamantane]-6-yl)phenyl]phenyl]-1,10-phenanthroline
CID 168834820
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
8-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 126544539
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
CID 156561346
3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline
CID 171459786
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168280
2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline
CID 168803595
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
CID 176794288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline (CID 168834525) is 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2cc3c(c(-c4nc(-c5ccccc5)cc(-c5cnc6c(ccc7cccnc76)c5)n4)c21)-c1ccccc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is AFFZRNZNMWKWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N4/c1-52(2)41-16-8-6-14-38(41)40-27-43-46(39-15-7-9-17-42(39)53(43)36-22-30-21-31(24-36)25-37(53)23-30)47(48(40)52)51-56-44(32-11-4-3-5-12-32)28-45(57-51)35-26-34-19-18-33-13-10-20-54-49(33)50(34)55-29-35/h3-20,26-31,36-37H,21-25H2,1-2H3.
What are the key properties of 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline?
3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 734.95 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 168834525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).