9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene

C47H38 — CID 123996984

IUPAC9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)cc12
InChIInChI=1S/C47H38/c1-46(2,3)45-38-19-11-10-18-36(38)43(35-20-12-15-29-13-6-8-16-33(29)35)37-24-21-31(27-40(37)45)32-22-25-39-42(28-32)47(4,5)41-26-23-30-14-7-9-17-34(30)44(39)41/h6-28H,1-5H3
InChIKeySVUFBFMOIIFMHH-UHFFFAOYSA-N
MW602.82 g/mol
LogP13.24
Rot. Bonds2

About 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene

9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene (PubChem CID 123996984) has the molecular formula C47H38 and a molecular weight of 602.82 g/mol. Its IUPAC name is 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene.

Molecular Properties

Compound Name9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
PubChem CID123996984
Molecular FormulaC47H38
Molecular Weight602.82 g/mol
Exact Mass602.30
IUPAC Name9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)cc12
InChIInChI=1S/C47H38/c1-46(2,3)45-38-19-11-10-18-36(38)43(35-20-12-15-29-13-6-8-16-33(29)35)37-24-21-31(27-40(37)45)32-22-25-39-42(28-32)47(4,5)41-26-23-30-14-7-9-17-34(30)44(39)41/h6-28H,1-5H3
InChIKeySVUFBFMOIIFMHH-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 513.24
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

18-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 123431893
5-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene;3-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)perylene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluorene
CID 160999203
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylphenyl)anthracene
CID 123351108
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
CID 123878906
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 58323017
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 123978082
7,7-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]benzo[c]fluorene
CID 162108873

Frequently Asked Questions

What is the IUPAC name of 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene?
The IUPAC name of 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene (CID 123996984) is 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene.
What is the SMILES notation for 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene?
The canonical SMILES for 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene is CC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)cc12.
What is the InChIKey of 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene?
The InChIKey is SVUFBFMOIIFMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38/c1-46(2,3)45-38-19-11-10-18-36(38)43(35-20-12-15-29-13-6-8-16-33(29)35)37-24-21-31(27-40(37)45)32-22-25-39-42(28-32)47(4,5)41-26-23-30-14-7-9-17-34(30)44(39)41/h6-28H,1-5H3.
What are the key properties of 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene?
9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene has a molecular weight of 602.82 g/mol, XLogP of 13.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene is sourced from PubChem (CID 123996984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).