N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C43H30BrN — CID 90224378

IUPACN-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(Br)ccc7ccc4c5c76)cc3)cc21
InChIInChI=1S/C43H30BrN/c1-43(2)38-11-7-6-10-34(38)35-24-20-32(26-39(35)43)45(30-8-4-3-5-9-30)31-18-12-27(13-19-31)33-21-14-28-16-23-37-40(44)25-17-29-15-22-36(33)41(28)42(29)37/h3-26H,1-2H3
InChIKeyNDAYBYXHPKXBPF-UHFFFAOYSA-N
MW640.62 g/mol
LogP12.79
Rot. Bonds4

About N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 90224378) has the molecular formula C43H30BrN and a molecular weight of 640.62 g/mol. Its IUPAC name is N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
PubChem CID90224378
Molecular FormulaC43H30BrN
Molecular Weight640.62 g/mol
Exact Mass639.16
IUPAC NameN-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(Br)ccc7ccc4c5c76)cc3)cc21
InChIInChI=1S/C43H30BrN/c1-43(2)38-11-7-6-10-34(38)35-24-20-32(26-39(35)43)45(30-8-4-3-5-9-30)31-18-12-27(13-19-31)33-21-14-28-16-23-37-40(44)25-17-29-15-22-36(33)41(28)42(29)37/h3-26H,1-2H3
InChIKeyNDAYBYXHPKXBPF-UHFFFAOYSA-N
XLogP12.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
9,9-dimethyl-N-[4-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 122599263
N-(9,9-dimethylfluoren-2-yl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 139498854
9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
9,9-dimethyl-2,7-dinaphthalen-2-ylfluorene;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;1,8-diphenylphenanthrene
CID 162212406
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-phenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 137389722
2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
CID 88869077
N-(4-benzo[c]phenanthren-6-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 167184350
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The IUPAC name of N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 90224378) is N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.
What is the SMILES notation for N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The canonical SMILES for N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(Br)ccc7ccc4c5c76)cc3)cc21.
What is the InChIKey of N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The InChIKey is NDAYBYXHPKXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BrN/c1-43(2)38-11-7-6-10-34(38)35-24-20-32(26-39(35)43)45(30-8-4-3-5-9-30)31-18-12-27(13-19-31)33-21-14-28-16-23-37-40(44)25-17-29-15-22-36(33)41(28)42(29)37/h3-26H,1-2H3.
What are the key properties of N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 640.62 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 90224378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).