5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline

C53H39N — CID 144604884

IUPAC5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline
SMILESCc1ccccc1N(c1ccccc1C)c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1C
InChIInChI=1S/C53H39N/c1-34-17-10-14-27-46(34)54(47-28-15-11-18-35(47)2)48-33-39(30-29-36(48)3)40-31-32-45-51-41(40)25-16-26-44(51)52-49(37-19-6-4-7-20-37)42-23-12-13-24-43(42)50(53(45)52)38-21-8-5-9-22-38/h4-33H,1-3H3
InChIKeyMNRFSCZZPGWHBP-UHFFFAOYSA-N
MW689.90 g/mol
LogP15.04
Rot. Bonds6

About 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline

5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline (PubChem CID 144604884) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline.

Molecular Properties

Compound Name5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline
PubChem CID144604884
Molecular FormulaC53H39N
Molecular Weight689.90 g/mol
Exact Mass689.31
IUPAC Name5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline
SMILESCc1ccccc1N(c1ccccc1C)c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1C
InChIInChI=1S/C53H39N/c1-34-17-10-14-27-46(34)54(47-28-15-11-18-35(47)2)48-33-39(30-29-36(48)3)40-31-32-45-51-41(40)25-16-26-44(51)52-49(37-19-6-4-7-20-37)42-23-12-13-24-43(42)50(53(45)52)38-21-8-5-9-22-38/h4-33H,1-3H3
InChIKeyMNRFSCZZPGWHBP-UHFFFAOYSA-N
XLogP15.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-N-[2-methyl-5-[3-[4-(2-methyl-N-pyridin-3-ylanilino)phenyl]-7,12-diphenylbenzo[k]fluoranthen-9-yl]phenyl]pyridin-2-amine
CID 134387016
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390159
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988852
1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062605
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
CID 123722611
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
7,8,9,10-tetraphenyl-3-[7-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 59805110
3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-9-phenyl-6-(7,8,9,10-tetraphenylfluoranthen-3-yl)carbazole
CID 58988745

Frequently Asked Questions

What is the IUPAC name of 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline?
The IUPAC name of 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline (CID 144604884) is 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline.
What is the SMILES notation for 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline?
The canonical SMILES for 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline is Cc1ccccc1N(c1ccccc1C)c1cc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)ccc1C.
What is the InChIKey of 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline?
The InChIKey is MNRFSCZZPGWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-34-17-10-14-27-46(34)54(47-28-15-11-18-35(47)2)48-33-39(30-29-36(48)3)40-31-32-45-51-41(40)25-16-26-44(51)52-49(37-19-6-4-7-20-37)42-23-12-13-24-43(42)50(53(45)52)38-21-8-5-9-22-38/h4-33H,1-3H3.
What are the key properties of 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline?
5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline has a molecular weight of 689.90 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline is sourced from PubChem (CID 144604884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).