11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene

C49H34 — CID 140724986

IUPAC11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4cccc5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H34/c1-49(2)45-27-26-34(29-43(45)44-28-32-15-3-4-16-33(32)30-46(44)49)47-39-21-9-11-23-41(39)48(42-24-12-10-22-40(42)47)38-20-8-7-19-37(38)36-25-13-17-31-14-5-6-18-35(31)36/h3-30H,1-2H3
InChIKeyNLTZRGBVVVIEKG-UHFFFAOYSA-N
MW622.81 g/mol
LogP13.61
Rot. Bonds3

About 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene

11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene (PubChem CID 140724986) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
PubChem CID140724986
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4cccc5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H34/c1-49(2)45-27-26-34(29-43(45)44-28-32-15-3-4-16-33(32)30-46(44)49)47-39-21-9-11-23-41(39)48(42-24-12-10-22-40(42)47)38-20-8-7-19-37(38)36-25-13-17-31-14-5-6-18-35(31)36/h3-30H,1-2H3
InChIKeyNLTZRGBVVVIEKG-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 159335184
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-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
11,11-dimethyl-1-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724884
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
4-[10-(11,11-dimethylbenzo[b]fluoren-3-yl)anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 160549896
11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
CID 140724201
23,23-dimethyl-19-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934962
23,23-dimethyl-19-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934970
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130213425

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene?
The IUPAC name of 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene (CID 140724986) is 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene.
What is the SMILES notation for 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene?
The canonical SMILES for 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4cccc5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene?
The InChIKey is NLTZRGBVVVIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)45-27-26-34(29-43(45)44-28-32-15-3-4-16-33(32)30-46(44)49)47-39-21-9-11-23-41(39)48(42-24-12-10-22-40(42)47)38-20-8-7-19-37(38)36-25-13-17-31-14-5-6-18-35(31)36/h3-30H,1-2H3.
What are the key properties of 11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene?
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 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-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene is sourced from PubChem (CID 140724986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).