6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene

C58H42 — CID 58511709

IUPAC6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc(-c6cccc7ccccc67)cc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4c4ccccc34)cc21
InChIInChI=1S/C58H42/c1-57(2)53-22-11-9-19-44(53)46-28-25-37(31-55(46)57)48-33-52-43-27-24-36(40-21-13-15-35-14-5-6-16-39(35)40)30-50(43)49(34-51(52)42-18-8-7-17-41(42)48)38-26-29-47-45-20-10-12-23-54(45)58(3,4)56(47)32-38/h5-34H,1-4H3
InChIKeyUYLRKMYLJYFHMP-UHFFFAOYSA-N
MW738.97 g/mol
LogP15.91
Rot. Bonds3

About 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene

6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene (PubChem CID 58511709) has the molecular formula C58H42 and a molecular weight of 738.97 g/mol. Its IUPAC name is 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene.

Molecular Properties

Compound Name6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
PubChem CID58511709
Molecular FormulaC58H42
Molecular Weight738.97 g/mol
Exact Mass738.33
IUPAC Name6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc(-c6cccc7ccccc67)cc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4c4ccccc34)cc21
InChIInChI=1S/C58H42/c1-57(2)53-22-11-9-19-44(53)46-28-25-37(31-55(46)57)48-33-52-43-27-24-36(40-21-13-15-35-14-5-6-16-39(35)40)30-50(43)49(34-51(52)42-18-8-7-17-41(42)48)38-26-29-47-45-20-10-12-23-54(45)58(3,4)56(47)32-38/h5-34H,1-4H3
InChIKeyUYLRKMYLJYFHMP-UHFFFAOYSA-N
XLogP15.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 515.91
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

3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-1-ylchrysene
CID 58511736
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
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-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
6,12-bis(9,9-dimethylfluoren-3-yl)-2-phenanthren-2-ylchrysene
CID 58511770

Frequently Asked Questions

What is the IUPAC name of 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene?
The IUPAC name of 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene (CID 58511709) is 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene.
What is the SMILES notation for 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene?
The canonical SMILES for 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene is CC1(C)c2ccccc2-c2ccc(-c3cc4c5ccc(-c6cccc7ccccc67)cc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4c4ccccc34)cc21.
What is the InChIKey of 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene?
The InChIKey is UYLRKMYLJYFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42/c1-57(2)53-22-11-9-19-44(53)46-28-25-37(31-55(46)57)48-33-52-43-27-24-36(40-21-13-15-35-14-5-6-16-39(35)40)30-50(43)49(34-51(52)42-18-8-7-17-41(42)48)38-26-29-47-45-20-10-12-23-54(45)58(3,4)56(47)32-38/h5-34H,1-4H3.
What are the key properties of 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene?
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene has a molecular weight of 738.97 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene is sourced from PubChem (CID 58511709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).