2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]

C57H34 — CID 123822403

IUPAC2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]
SMILESC1=Cc2ccc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4-5)c4c3c2C(=CC4)C1
InChIInChI=1S/C57H34/c1-3-13-49-43(11-1)44-12-2-4-14-50(44)57(49)51-31-39(41-25-19-37-17-15-33-7-5-9-35-21-29-47(41)55(37)53(33)35)23-27-45(51)46-28-24-40(32-52(46)57)42-26-20-38-18-16-34-8-6-10-36-22-30-48(42)56(38)54(34)36/h1-9,11-29,31-32H,10,30H2
InChIKeyRQYOLXOZLJCUKU-UHFFFAOYSA-N
MW718.90 g/mol
LogP14.77
Rot. Bonds2

About 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]

2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene] (PubChem CID 123822403) has the molecular formula C57H34 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]
PubChem CID123822403
Molecular FormulaC57H34
Molecular Weight718.90 g/mol
Exact Mass718.27
IUPAC Name2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]
SMILESC1=Cc2ccc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4-5)c4c3c2C(=CC4)C1
InChIInChI=1S/C57H34/c1-3-13-49-43(11-1)44-12-2-4-14-50(44)57(49)51-31-39(41-25-19-37-17-15-33-7-5-9-35-21-29-47(41)55(37)53(33)35)23-27-45(51)46-28-24-40(32-52(46)57)42-26-20-38-18-16-34-8-6-10-36-22-30-48(42)56(38)54(34)36/h1-9,11-29,31-32H,10,30H2
InChIKeyRQYOLXOZLJCUKU-UHFFFAOYSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[3-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[3-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[4-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;1-[2-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]pyrene
CID 161480275
8-[7-(8,10-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-1,9-dihydropyrene
CID 123242864
1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene
CID 143388675
2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758533
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 134487753
2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene
CID 123247507
8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
CID 140945746
12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 160867192
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
9'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962412
1-[9,10-bis[9,9-bis(4-methylphenyl)fluoren-2-yl]anthracen-2-yl]pyrene
CID 59859297

Frequently Asked Questions

What is the IUPAC name of 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]?
The IUPAC name of 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene] (CID 123822403) is 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene].
What is the SMILES notation for 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]?
The canonical SMILES for 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene] is C1=Cc2ccc3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4-5)c4c3c2C(=CC4)C1.
What is the InChIKey of 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]?
The InChIKey is RQYOLXOZLJCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34/c1-3-13-49-43(11-1)44-12-2-4-14-50(44)57(49)51-31-39(41-25-19-37-17-15-33-7-5-9-35-21-29-47(41)55(37)53(33)35)23-27-45(51)46-28-24-40(32-52(46)57)42-26-20-38-18-16-34-8-6-10-36-22-30-48(42)56(38)54(34)36/h1-9,11-29,31-32H,10,30H2.
What are the key properties of 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]?
2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene] has a molecular weight of 718.90 g/mol, XLogP of 14.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene] is sourced from PubChem (CID 123822403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).