11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene

C47H32 — CID 140724201

IUPAC11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C47H32/c1-47(2)43-24-22-34(27-41(43)42-26-30-12-3-4-13-31(30)28-44(42)47)46-39-17-9-7-15-37(39)45(38-16-8-10-18-40(38)46)33-21-23-36-32(25-33)20-19-29-11-5-6-14-35(29)36/h3-28H,1-2H3
InChIKeyRYVAWYXNTIJFJE-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene

11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene (PubChem CID 140724201) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
PubChem CID140724201
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C47H32/c1-47(2)43-24-22-34(27-41(43)42-26-30-12-3-4-13-31(30)28-44(42)47)46-39-17-9-7-15-37(39)45(38-16-8-10-18-40(38)46)33-21-23-36-32(25-33)20-19-29-11-5-6-14-35(29)36/h3-28H,1-2H3
InChIKeyRYVAWYXNTIJFJE-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724986
11,11-dimethyl-3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene;11,11-dimethyl-3-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 158758493
11,11-dimethyl-3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
10,10-dimethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene;10,10,12,12-tetramethyl-7-(10-phenylanthracen-9-yl)indeno[2,1-b]fluorene
CID 162244977
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
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
9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 59196621
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene
CID 58535895
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 130211999

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene?
The IUPAC name of 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene (CID 140724201) is 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene.
What is the SMILES notation for 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene?
The canonical SMILES for 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene?
The InChIKey is RYVAWYXNTIJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)43-24-22-34(27-41(43)42-26-30-12-3-4-13-31(30)28-44(42)47)46-39-17-9-7-15-37(39)45(38-16-8-10-18-40(38)46)33-21-23-36-32(25-33)20-19-29-11-5-6-14-35(29)36/h3-28H,1-2H3.
What are the key properties of 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene?
11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene is sourced from PubChem (CID 140724201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).