6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene

C58H42 — CID 58511674

IUPAC6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c5cc(-c6ccc7ccccc7c6)ccc5c(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc4c4ccccc34)ccc21
InChIInChI=1S/C58H42/c1-57(2)53-19-11-9-17-44(53)51-31-39(24-27-55(51)57)46-34-50-48-30-38(37-22-21-35-13-5-6-14-36(35)29-37)23-26-43(48)47(33-49(50)42-16-8-7-15-41(42)46)40-25-28-56-52(32-40)45-18-10-12-20-54(45)58(56,3)4/h5-34H,1-4H3
InChIKeyTZQSLVFUBCXLNL-UHFFFAOYSA-N
MW738.97 g/mol
LogP15.91
Rot. Bonds3

About 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene

6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene (PubChem CID 58511674) has the molecular formula C58H42 and a molecular weight of 738.97 g/mol. Its IUPAC name is 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene.

Molecular Properties

Compound Name6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
PubChem CID58511674
Molecular FormulaC58H42
Molecular Weight738.97 g/mol
Exact Mass738.33
IUPAC Name6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c5cc(-c6ccc7ccccc7c6)ccc5c(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc4c4ccccc34)ccc21
InChIInChI=1S/C58H42/c1-57(2)53-19-11-9-17-44(53)51-31-39(24-27-55(51)57)46-34-50-48-30-38(37-22-21-35-13-5-6-14-36(35)29-37)23-26-43(48)47(33-49(50)42-16-8-7-15-41(42)46)40-25-28-56-52(32-40)45-18-10-12-20-54(45)58(56,3)4/h5-34H,1-4H3
InChIKeyTZQSLVFUBCXLNL-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

6,12-bis(9,9-dimethylfluoren-3-yl)-2-phenanthren-2-ylchrysene
CID 58511770
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 59196621
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
17,17-dimethyl-7-(6-phenanthren-2-ylnaphthalen-2-yl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123522129
9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196012
10,10,12,12-tetramethyl-8-[4-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]indeno[2,1-b]fluorene
CID 140710765
8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene
CID 123220371
21-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569373
20,20-dimethyl-13-(10-naphthalen-2-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
CID 123915009
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175295
9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-1-ylanthracene;9-naphthalen-1-yl-10-(2-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenanthren-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenanthren-3-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 164955701

Frequently Asked Questions

What is the IUPAC name of 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene?
The IUPAC name of 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene (CID 58511674) is 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene.
What is the SMILES notation for 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene?
The canonical SMILES for 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene is CC1(C)c2ccccc2-c2cc(-c3cc4c5cc(-c6ccc7ccccc7c6)ccc5c(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc4c4ccccc34)ccc21.
What is the InChIKey of 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene?
The InChIKey is TZQSLVFUBCXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42/c1-57(2)53-19-11-9-17-44(53)51-31-39(24-27-55(51)57)46-34-50-48-30-38(37-22-21-35-13-5-6-14-36(35)29-37)23-26-43(48)47(33-49(50)42-16-8-7-15-41(42)46)40-25-28-56-52(32-40)45-18-10-12-20-54(45)58(56,3)4/h5-34H,1-4H3.
What are the key properties of 6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene?
6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-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-3-yl)-3-naphthalen-2-ylchrysene is sourced from PubChem (CID 58511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).