9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine

C58H47BrN2 — CID 161023443

IUPAC9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine
SMILESBrc1cc2ccccc2c2ccccc12.CC1(C)c2ccccc2-c2ccc(N)cc21.CC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C29H23N.C15H15N.C14H9Br/c1-29(2)26-14-8-7-12-23(26)24-16-15-20(18-27(24)29)30-28-17-19-9-3-4-10-21(19)22-11-5-6-13-25(22)28;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-18,30H,1-2H3;3-9H,16H2,1-2H3;1-9H
InChIKeyTYRFUFWEOWFKSH-UHFFFAOYSA-N
MW851.93 g/mol
LogP16.37
Rot. Bonds2

About 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine

9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine (PubChem CID 161023443) has the molecular formula C58H47BrN2 and a molecular weight of 851.93 g/mol. Its IUPAC name is 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine.

Molecular Properties

Compound Name9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine
PubChem CID161023443
Molecular FormulaC58H47BrN2
Molecular Weight851.93 g/mol
Exact Mass850.29
IUPAC Name9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine
SMILESBrc1cc2ccccc2c2ccccc12.CC1(C)c2ccccc2-c2ccc(N)cc21.CC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C29H23N.C15H15N.C14H9Br/c1-29(2)26-14-8-7-12-23(26)24-16-15-20(18-27(24)29)30-28-17-19-9-3-4-10-21(19)22-11-5-6-13-25(22)28;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-18,30H,1-2H3;3-9H,16H2,1-2H3;1-9H
InChIKeyTYRFUFWEOWFKSH-UHFFFAOYSA-N
XLogP16.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.93
LogP ≤ 516.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)phenanthren-9-amine
CID 134401870
9,9-dimethylfluoren-2-amine;sulfane
CID 142283327
9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58453890
N-[3-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 164774415
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 70891334
N-(9,9-dimethylfluoren-3-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360806
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
N-(9,9-dimethylfluoren-2-yl)-9,9,10,10-tetramethylanthracen-2-amine
CID 166647046
N-(9,9-dimethylfluoren-2-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 166647190
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157367101
N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 90294631
7,7-dimethyl-5-N-(4-trimethylsilylphenyl)benzo[c]fluorene-5,9-diamine
CID 150998873

Frequently Asked Questions

What is the IUPAC name of 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine?
The IUPAC name of 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine (CID 161023443) is 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine.
What is the SMILES notation for 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine?
The canonical SMILES for 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine is Brc1cc2ccccc2c2ccccc12.CC1(C)c2ccccc2-c2ccc(N)cc21.CC1(C)c2ccccc2-c2ccc(Nc3cc4ccccc4c4ccccc34)cc21.
What is the InChIKey of 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine?
The InChIKey is TYRFUFWEOWFKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N.C15H15N.C14H9Br/c1-29(2)26-14-8-7-12-23(26)24-16-15-20(18-27(24)29)30-28-17-19-9-3-4-10-21(19)22-11-5-6-13-25(22)28;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-18,30H,1-2H3;3-9H,16H2,1-2H3;1-9H.
What are the key properties of 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine?
9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine has a molecular weight of 851.93 g/mol, XLogP of 16.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromophenanthrene;9,9-dimethylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)phenanthren-9-amine is sourced from PubChem (CID 161023443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).