2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline

C49H40N2 — CID 168834550

IUPAC2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1cc(-c2nc4c(ccc5ccccc54)nc2-c2ccccc2)ccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H40N2/c1-48(2)40-15-9-8-14-36(40)38-27-43-39(26-42(38)48)37-25-32(16-18-41(37)49(43)33-21-28-20-29(23-33)24-34(49)22-28)46-45(31-11-4-3-5-12-31)50-44-19-17-30-10-6-7-13-35(30)47(44)51-46/h3-19,25-29,33-34H,20-24H2,1-2H3
InChIKeyAOQLWWYHJCSPNX-UHFFFAOYSA-N
MW656.87 g/mol
LogP12.15
Rot. Bonds2

About 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline

2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline (PubChem CID 168834550) has the molecular formula C49H40N2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline.

Molecular Properties

Compound Name2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline
PubChem CID168834550
Molecular FormulaC49H40N2
Molecular Weight656.87 g/mol
Exact Mass656.32
IUPAC Name2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1cc(-c2nc4c(ccc5ccccc54)nc2-c2ccccc2)ccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H40N2/c1-48(2)40-15-9-8-14-36(40)38-27-43-39(26-42(38)48)37-25-32(16-18-41(37)49(43)33-21-28-20-29(23-33)24-34(49)22-28)46-45(31-11-4-3-5-12-31)50-44-19-17-30-10-6-7-13-35(30)47(44)51-46/h3-19,25-29,33-34H,20-24H2,1-2H3
InChIKeyAOQLWWYHJCSPNX-UHFFFAOYSA-N
XLogP12.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
3-(7,7-dimethylbenzo[c]fluoren-3-yl)-2-phenylbenzo[f]quinoxaline
CID 155465499
2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline
CID 167353960
2-(11,11-dimethylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline;3-(11,11-diphenylbenzo[b]fluoren-8-yl)-2-phenylbenzo[f]quinoxaline;2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylquinoxaline
CID 161218140
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019
2-phenyl-3-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylphenanthro[9,10-b]pyrazine
CID 167353810
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(3-naphthalen-1-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-phenanthren-2-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 157226955
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
2-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-3-phenylbenzo[f]quinoxaline
CID 164721653
2,3,5-triphenyl-6-[3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]pyrazine
CID 166901883
N-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 171736050

Frequently Asked Questions

What is the IUPAC name of 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline?
The IUPAC name of 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline (CID 168834550) is 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline.
What is the SMILES notation for 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline?
The canonical SMILES for 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline is CC1(C)c2ccccc2-c2cc3c(cc21)-c1cc(-c2nc4c(ccc5ccccc54)nc2-c2ccccc2)ccc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline?
The InChIKey is AOQLWWYHJCSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2/c1-48(2)40-15-9-8-14-36(40)38-27-43-39(26-42(38)48)37-25-32(16-18-41(37)49(43)33-21-28-20-29(23-33)24-34(49)22-28)46-45(31-11-4-3-5-12-31)50-44-19-17-30-10-6-7-13-35(30)47(44)51-46/h3-19,25-29,33-34H,20-24H2,1-2H3.
What are the key properties of 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline?
2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline has a molecular weight of 656.87 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline is sourced from PubChem (CID 168834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).