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

C47H32 — CID 140724348

IUPAC11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C47H32/c1-47(2)43-24-23-32(27-40(43)41-25-29-13-3-4-14-30(29)28-44(41)47)45-36-19-9-11-21-38(36)46(39-22-12-10-20-37(39)45)42-26-31-15-5-6-16-33(31)34-17-7-8-18-35(34)42/h3-28H,1-2H3
InChIKeyHTLJQBNLHZQWNP-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

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

11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene (PubChem CID 140724348) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
PubChem CID140724348
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C47H32/c1-47(2)43-24-23-32(27-40(43)41-25-29-13-3-4-14-30(29)28-44(41)47)45-36-19-9-11-21-38(36)46(39-22-12-10-20-37(39)45)42-26-31-15-5-6-16-33(31)34-17-7-8-18-35(34)42/h3-28H,1-2H3
InChIKeyHTLJQBNLHZQWNP-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-2-ylanthracen-9-yl)benzo[b]fluorene
CID 140724201
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724986
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
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
2-(10-benzo[a]anthracen-5-ylanthracen-9-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluorene
CID 123157608
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
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
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
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-3-yl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 59195515
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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene?
The IUPAC name of 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene (CID 140724348) is 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene.
What is the SMILES notation for 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene?
The canonical SMILES for 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene is CC1(C)c2ccc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene?
The InChIKey is HTLJQBNLHZQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)43-24-23-32(27-40(43)41-25-29-13-3-4-14-30(29)28-44(41)47)45-36-19-9-11-21-38(36)46(39-22-12-10-20-37(39)45)42-26-31-15-5-6-16-33(31)34-17-7-8-18-35(34)42/h3-28H,1-2H3.
What are the key properties of 11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene?
11,11-dimethyl-3-(10-phenanthren-9-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-9-ylanthracen-9-yl)benzo[b]fluorene is sourced from PubChem (CID 140724348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).