5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline

C47H37N — CID 59183204

IUPAC5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline
SMILESc1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)c4cnccc34)cc1C21CCCC1
InChIInChI=1S/C47H37N/c1-2-14-37-36(13-1)44(30-17-19-34-32-11-3-5-15-40(32)46(42(34)27-30)22-7-8-23-46)38-21-26-48-29-39(38)45(37)31-18-20-35-33-12-4-6-16-41(33)47(43(35)28-31)24-9-10-25-47/h1-6,11-21,26-29H,7-10,22-25H2
InChIKeyQKGFFEVUQOVSNB-UHFFFAOYSA-N
MW615.82 g/mol
LogP12.40
Rot. Bonds2

About 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline

5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline (PubChem CID 59183204) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline.

Molecular Properties

Compound Name5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline
PubChem CID59183204
Molecular FormulaC47H37N
Molecular Weight615.82 g/mol
Exact Mass615.29
IUPAC Name5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline
SMILESc1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)c4cnccc34)cc1C21CCCC1
InChIInChI=1S/C47H37N/c1-2-14-37-36(13-1)44(30-17-19-34-32-11-3-5-15-40(32)46(42(34)27-30)22-7-8-23-46)38-21-26-48-29-39(38)45(37)31-18-20-35-33-12-4-6-16-41(33)47(43(35)28-31)24-9-10-25-47/h1-6,11-21,26-29H,7-10,22-25H2
InChIKeyQKGFFEVUQOVSNB-UHFFFAOYSA-N
XLogP12.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 512.40
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

4-[4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]pyridine
CID 90361579
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59196407
2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59195936
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195417
2'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
2,4-dipyridin-3-yl-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]pyridine
CID 158578907
2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
CID 71215635
8-naphthalen-2-yl-5-spiro[cyclopentane-1,9'-fluorene]-2'-ylbenzo[c]phenanthrene
CID 59282253
5,10-di(triphenylen-2-yl)benzo[g]isoquinoline
CID 59183594
5,10-bis(2,6-diphenyl-4-pyridinyl)benzo[g]isoquinoline
CID 59183810
2-[9,10-bis(9,9-diphenylfluoren-2-yl)anthracen-2-yl]-5-pyridin-2-ylpyridine;2-[9,10-bis(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-5-pyridin-2-ylpyridine;2-[9,10-di(spiro[cyclohexane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-5-pyridin-2-ylpyridine
CID 167676454

Frequently Asked Questions

What is the IUPAC name of 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline?
The IUPAC name of 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline (CID 59183204) is 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline.
What is the SMILES notation for 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline?
The canonical SMILES for 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline is c1ccc2c(c1)-c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)C4(CCCC4)c4ccccc4-5)c4cnccc34)cc1C21CCCC1.
What is the InChIKey of 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline?
The InChIKey is QKGFFEVUQOVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-2-14-37-36(13-1)44(30-17-19-34-32-11-3-5-15-40(32)46(42(34)27-30)22-7-8-23-46)38-21-26-48-29-39(38)45(37)31-18-20-35-33-12-4-6-16-41(33)47(43(35)28-31)24-9-10-25-47/h1-6,11-21,26-29H,7-10,22-25H2.
What are the key properties of 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline?
5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline has a molecular weight of 615.82 g/mol, XLogP of 12.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)benzo[g]isoquinoline is sourced from PubChem (CID 59183204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).