1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline

C53H39N — CID 59195043

IUPAC1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5nccc6ccccc56)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21
InChIInChI=1S/C53H39N/c1-52(2)45-19-11-9-15-37(45)39-24-21-34(30-47(39)52)33-22-26-43-44(29-33)49(35-23-25-40-38-16-10-12-20-46(38)53(3,4)48(40)31-35)41-17-7-8-18-42(41)50(43)51-36-14-6-5-13-32(36)27-28-54-51/h5-31H,1-4H3
InChIKeyHYZWZGFYVWGYEO-UHFFFAOYSA-N
MW689.90 g/mol
LogP14.15
Rot. Bonds3

About 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline

1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline (PubChem CID 59195043) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline.

Molecular Properties

Compound Name1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
PubChem CID59195043
Molecular FormulaC53H39N
Molecular Weight689.90 g/mol
Exact Mass689.31
IUPAC Name1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5nccc6ccccc56)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21
InChIInChI=1S/C53H39N/c1-52(2)45-19-11-9-15-37(45)39-24-21-34(30-47(39)52)33-22-26-43-44(29-33)49(35-23-25-40-38-16-10-12-20-46(38)53(3,4)48(40)31-35)41-17-7-8-18-42(41)50(43)51-36-14-6-5-13-32(36)27-28-54-51/h5-31H,1-4H3
InChIKeyHYZWZGFYVWGYEO-UHFFFAOYSA-N
XLogP14.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
10-(1,2-dihydroacenaphthylen-5-yl)-9-(9,9-dimethylfluoren-2-yl)-2-phenylanthracene;1-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]isoquinoline;2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]pyridine
CID 157380076
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
CID 59195618
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]pyridine
CID 59194825
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
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
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
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59195124
10-(9,9-dimethylfluoren-2-yl)-2-phenanthren-9-yl-9-phenylanthracene
CID 140863269
10-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-9-phenylanthracene
CID 58323304

Frequently Asked Questions

What is the IUPAC name of 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline?
The IUPAC name of 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline (CID 59195043) is 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline.
What is the SMILES notation for 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline?
The canonical SMILES for 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5nccc6ccccc56)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.
What is the InChIKey of 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline?
The InChIKey is HYZWZGFYVWGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-52(2)45-19-11-9-15-37(45)39-24-21-34(30-47(39)52)33-22-26-43-44(29-33)49(35-23-25-40-38-16-10-12-20-46(38)53(3,4)48(40)31-35)41-17-7-8-18-42(41)50(43)51-36-14-6-5-13-32(36)27-28-54-51/h5-31H,1-4H3.
What are the key properties of 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline?
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline has a molecular weight of 689.90 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline is sourced from PubChem (CID 59195043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).