2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene

C96H68 — CID 58435360

IUPAC2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene
SMILESCC1(C)c2ccccc2-c2c1cc1ccccc1c2-c1cc2cc(-c3c4c(cc5ccccc35)C(C)(C)c3ccccc3-4)cc3c4cc(-c5c6c(cc7ccccc57)C(C)(C)c5ccccc5-6)cc5cc(-c6c7c(cc8ccccc68)C(C)(C)c6ccccc6-7)cc(c(c1)c23)c54
InChIInChI=1S/C96H68/c1-93(2)75-37-21-17-33-67(75)89-79(93)49-53-25-9-13-29-63(53)85(89)59-41-57-42-60(86-64-30-14-10-26-54(64)50-80-90(86)68-34-18-22-38-76(68)94(80,3)4)47-73-74-48-62(88-66-32-16-12-28-56(66)52-82-92(88)70-36-20-24-40-78(70)96(82,7)8)44-58-43-61(46-72(84(58)74)71(45-59)83(57)73)87-65-31-15-11-27-55(65)51-81-91(87)69-35-19-23-39-77(69)95(81,5)6/h9-52H,1-8H3
InChIKeyQXWLZHPULBDPFV-UHFFFAOYSA-N
MW1221.60 g/mol
LogP26.24
Rot. Bonds4

About 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene

2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene (PubChem CID 58435360) has the molecular formula C96H68 and a molecular weight of 1221.60 g/mol. Its IUPAC name is 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene.

Molecular Properties

Compound Name2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene
PubChem CID58435360
Molecular FormulaC96H68
Molecular Weight1221.60 g/mol
Exact Mass1220.53
IUPAC Name2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene
SMILESCC1(C)c2ccccc2-c2c1cc1ccccc1c2-c1cc2cc(-c3c4c(cc5ccccc35)C(C)(C)c3ccccc3-4)cc3c4cc(-c5c6c(cc7ccccc57)C(C)(C)c5ccccc5-6)cc5cc(-c6c7c(cc8ccccc68)C(C)(C)c6ccccc6-7)cc(c(c1)c23)c54
InChIInChI=1S/C96H68/c1-93(2)75-37-21-17-33-67(75)89-79(93)49-53-25-9-13-29-63(53)85(89)59-41-57-42-60(86-64-30-14-10-26-54(64)50-80-90(86)68-34-18-22-38-76(68)94(80,3)4)47-73-74-48-62(88-66-32-16-12-28-56(66)52-82-92(88)70-36-20-24-40-78(70)96(82,7)8)44-58-43-61(46-72(84(58)74)71(45-59)83(57)73)87-65-31-15-11-27-55(65)51-81-91(87)69-35-19-23-39-77(69)95(81,5)6/h9-52H,1-8H3
InChIKeyQXWLZHPULBDPFV-UHFFFAOYSA-N
XLogP26.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.60
LogP ≤ 526.24
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

N-[4-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 139430695
N-[4-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-N-phenyl-2-(2-phenylphenyl)aniline
CID 177079849
4-(7,7-dimethylbenzo[c]fluoren-5-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167411777
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654
3-[4-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline;N-[4-[3-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 161038802
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-(11,11-diphenylbenzo[b]fluoren-5-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-(11,11-diphenylbenzo[b]fluoren-5-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 163808088
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 58151561
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-phenyl-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167196177
10-benzo[c]phenanthren-5-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazole;10-chrysen-6-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazole;10-(11,11-dimethylbenzo[b]fluoren-5-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;10-phenanthren-9-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 165095256
2-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157236277

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene?
The IUPAC name of 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene (CID 58435360) is 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene.
What is the SMILES notation for 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene?
The canonical SMILES for 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene is CC1(C)c2ccccc2-c2c1cc1ccccc1c2-c1cc2cc(-c3c4c(cc5ccccc35)C(C)(C)c3ccccc3-4)cc3c4cc(-c5c6c(cc7ccccc57)C(C)(C)c5ccccc5-6)cc5cc(-c6c7c(cc8ccccc68)C(C)(C)c6ccccc6-7)cc(c(c1)c23)c54.
What is the InChIKey of 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene?
The InChIKey is QXWLZHPULBDPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H68/c1-93(2)75-37-21-17-33-67(75)89-79(93)49-53-25-9-13-29-63(53)85(89)59-41-57-42-60(86-64-30-14-10-26-54(64)50-80-90(86)68-34-18-22-38-76(68)94(80,3)4)47-73-74-48-62(88-66-32-16-12-28-56(66)52-82-92(88)70-36-20-24-40-78(70)96(82,7)8)44-58-43-61(46-72(84(58)74)71(45-59)83(57)73)87-65-31-15-11-27-55(65)51-81-91(87)69-35-19-23-39-77(69)95(81,5)6/h9-52H,1-8H3.
What are the key properties of 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene?
2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene has a molecular weight of 1221.60 g/mol, XLogP of 26.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetrakis(11,11-dimethylbenzo[b]fluoren-5-yl)perylene is sourced from PubChem (CID 58435360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).