N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine

C72H51Br3N4 — CID 159850117

IUPACN-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC1(C)c2ccccc2-c2c(N(c3ccccn3)c3ccc4ccc5c(Br)ccc6ccc3c4c65)cccc21.CC1(C)c2ccccc2-c2c(Nc3ccccn3)cccc21
InChIInChI=1S/C36H25BrN2.C20H18N2.C16H8Br2/c1-36(2)27-9-4-3-8-24(27)35-28(36)10-7-11-31(35)39(32-12-5-6-21-38-32)30-20-16-23-13-17-25-29(37)19-15-22-14-18-26(30)34(23)33(22)25;1-20(2)15-9-4-3-8-14(15)19-16(20)10-7-11-17(19)22-18-12-5-6-13-21-18;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h3-21H,1-2H3;3-13H,1-2H3,(H,21,22);1-8H
InChIKeyNPVAYIHAAMOVKI-UHFFFAOYSA-N
MW1211.94 g/mol
LogP21.76
Rot. Bonds5

About N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine

N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine (PubChem CID 159850117) has the molecular formula C72H51Br3N4 and a molecular weight of 1211.94 g/mol. Its IUPAC name is N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine
PubChem CID159850117
Molecular FormulaC72H51Br3N4
Molecular Weight1211.94 g/mol
Exact Mass1208.17
IUPAC NameN-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC1(C)c2ccccc2-c2c(N(c3ccccn3)c3ccc4ccc5c(Br)ccc6ccc3c4c65)cccc21.CC1(C)c2ccccc2-c2c(Nc3ccccn3)cccc21
InChIInChI=1S/C36H25BrN2.C20H18N2.C16H8Br2/c1-36(2)27-9-4-3-8-24(27)35-28(36)10-7-11-31(35)39(32-12-5-6-21-38-32)30-20-16-23-13-17-25-29(37)19-15-22-14-18-26(30)34(23)33(22)25;1-20(2)15-9-4-3-8-14(15)19-16(20)10-7-11-17(19)22-18-12-5-6-13-21-18;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h3-21H,1-2H3;3-13H,1-2H3,(H,21,22);1-8H
InChIKeyNPVAYIHAAMOVKI-UHFFFAOYSA-N
XLogP21.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.94
LogP ≤ 521.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798899
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799003
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-naphthalen-2-yl-6-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799005
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(3-fluorophenyl)-1-N-naphthalen-2-yl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799018
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluorophenyl)-6-N-phenyl-6-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799021
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799030
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-naphthalen-2-yl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89799035
6-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluoro-2-pyridinyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 89799049
6-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluoro-2-pyridinyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine
CID 89799050
1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyridin-2-yl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799059
1-N-(2-fluorophenyl)-6-N-(3-fluoro-2-pyridinyl)-6-N-phenyl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799066
1-N-(2-fluorophenyl)-6-N-(3-fluoro-2-pyridinyl)-6-N-naphthalen-2-yl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799067

Frequently Asked Questions

What is the IUPAC name of N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine?
The IUPAC name of N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine (CID 159850117) is N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine.
What is the SMILES notation for N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine?
The canonical SMILES for N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC1(C)c2ccccc2-c2c(N(c3ccccn3)c3ccc4ccc5c(Br)ccc6ccc3c4c65)cccc21.CC1(C)c2ccccc2-c2c(Nc3ccccn3)cccc21.
What is the InChIKey of N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine?
The InChIKey is NPVAYIHAAMOVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrN2.C20H18N2.C16H8Br2/c1-36(2)27-9-4-3-8-24(27)35-28(36)10-7-11-31(35)39(32-12-5-6-21-38-32)30-20-16-23-13-17-25-29(37)19-15-22-14-18-26(30)34(23)33(22)25;1-20(2)15-9-4-3-8-14(15)19-16(20)10-7-11-17(19)22-18-12-5-6-13-21-18;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h3-21H,1-2H3;3-13H,1-2H3,(H,21,22);1-8H.
What are the key properties of N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine?
N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine has a molecular weight of 1211.94 g/mol, XLogP of 21.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine is sourced from PubChem (CID 159850117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).