3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene

C53H36 — CID 140942184

IUPAC3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7ccccc67)c6ccccc6c5c4)c4ccccc34)cc21
InChIInChI=1S/C53H36/c1-53(2)49-25-12-11-19-41(49)42-29-28-36(32-50(42)53)52-45-22-9-7-20-43(45)51(44-21-8-10-23-46(44)52)35-27-26-34-30-48(40-18-6-5-17-39(40)47(34)31-35)38-24-13-15-33-14-3-4-16-37(33)38/h3-32H,1-2H3
InChIKeyYMDHLWHKFFYBQV-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene

3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene (PubChem CID 140942184) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene.

Molecular Properties

Compound Name3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
PubChem CID140942184
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7ccccc67)c6ccccc6c5c4)c4ccccc34)cc21
InChIInChI=1S/C53H36/c1-53(2)49-25-12-11-19-41(49)42-29-28-36(32-50(42)53)52-45-22-9-7-20-43(45)51(44-21-8-10-23-46(44)52)35-27-26-34-30-48(40-18-6-5-17-39(40)47(34)31-35)38-24-13-15-33-14-3-4-16-37(33)38/h3-32H,1-2H3
InChIKeyYMDHLWHKFFYBQV-UHFFFAOYSA-N
XLogP14.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942127
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-3-ylbenzo[a]anthracene;7-phenanthren-2-yl-12-phenanthren-3-ylbenzo[a]anthracene;12-phenanthren-3-yl-7-phenanthren-9-ylbenzo[a]anthracene
CID 158903518
2-(9,9-dimethylfluoren-2-yl)-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene;9,10-dinaphthalen-2-yl-2-phenanthren-9-ylanthracene
CID 162036114
9-(9,9-dimethylfluoren-2-yl)-15-[4-(12,12-dimethyl-15-naphthalen-1-yl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479669
3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454251
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-dinaphthalen-1-ylanthracene;9,10-diphenylanthracene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 165023412

Frequently Asked Questions

What is the IUPAC name of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene?
The IUPAC name of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene (CID 140942184) is 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene.
What is the SMILES notation for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene?
The canonical SMILES for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6cccc7ccccc67)c6ccccc6c5c4)c4ccccc34)cc21.
What is the InChIKey of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene?
The InChIKey is YMDHLWHKFFYBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)49-25-12-11-19-41(49)42-29-28-36(32-50(42)53)52-45-22-9-7-20-43(45)51(44-21-8-10-23-46(44)52)35-27-26-34-30-48(40-18-6-5-17-39(40)47(34)31-35)38-24-13-15-33-14-3-4-16-37(33)38/h3-32H,1-2H3.
What are the key properties of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene?
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene has a molecular weight of 672.87 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene is sourced from PubChem (CID 140942184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).