2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine

C50H42Br2N2 — CID 154593035

IUPAC2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine
SMILESBrc1ccc(N(c2ccc3c(c2)C2CCC3CC2)c2ccc3c(ccc4cc(N(c5ccc(Br)cc5)c5ccc6c(c5)C5CCC6CC5)ccc43)c2)cc1
InChIInChI=1S/C50H42Br2N2/c51-37-11-15-39(16-12-37)53(43-21-23-45-31-1-5-33(6-2-31)49(45)29-43)41-19-25-47-35(27-41)9-10-36-28-42(20-26-48(36)47)54(40-17-13-38(52)14-18-40)44-22-24-46-32-3-7-34(8-4-32)50(46)30-44/h9-34H,1-8H2
InChIKeyWKDVYLSBKMSLAY-UHFFFAOYSA-N
MW830.71 g/mol
LogP15.97
Rot. Bonds6

About 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine

2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine (PubChem CID 154593035) has the molecular formula C50H42Br2N2 and a molecular weight of 830.71 g/mol. Its IUPAC name is 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine
PubChem CID154593035
Molecular FormulaC50H42Br2N2
Molecular Weight830.71 g/mol
Exact Mass828.17
IUPAC Name2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine
SMILESBrc1ccc(N(c2ccc3c(c2)C2CCC3CC2)c2ccc3c(ccc4cc(N(c5ccc(Br)cc5)c5ccc6c(c5)C5CCC6CC5)ccc43)c2)cc1
InChIInChI=1S/C50H42Br2N2/c51-37-11-15-39(16-12-37)53(43-21-23-45-31-1-5-33(6-2-31)49(45)29-43)41-19-25-47-35(27-41)9-10-36-28-42(20-26-48(36)47)54(40-17-13-38(52)14-18-40)44-22-24-46-32-3-7-34(8-4-32)50(46)30-44/h9-34H,1-8H2
InChIKeyWKDVYLSBKMSLAY-UHFFFAOYSA-N
XLogP15.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.71
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(4-bromophenyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-amine
CID 142500167
1-N,3-N-bis(4-bromophenyl)-1-N,3-N-bis[3-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)phenyl]benzene-1,3-diamine
CID 142500420
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)benzene-1,3-diamine
CID 142500584
1-N,3-N-bis(4-bromophenyl)-3-N-[3-(7-tetracyclo[8.2.1.01,3.04,9]trideca-4(9),5,7-trienyl)phenyl]-1-N-[3-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]benzene-1,3-diamine
CID 142500694
2-N,7-N-diphenyl-2-N,7-N-bis(1,1,3,3-tetramethyl-2-benzofuran-5-yl)phenanthrene-2,7-diamine;2-N,7-N-diphenyl-2-N,7-N-bis(2,2,3,3-tetramethyl-1-benzofuran-5-yl)phenanthrene-2,7-diamine;2-N,7-N-diphenyl-2-N,7-N-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)phenanthrene-2,7-diamine;2-N,7-N-diphenyl-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine
CID 162266184
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
CID 134943535
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
4-bromotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;methane
CID 159281045
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[7-(N-(4-phenylphenyl)anilino)phenanthren-2-yl]phenanthrene-2,7-diamine
CID 59754872
2-N,9-N-diphenyl-2-N,9-N-bis(3-phenylphenyl)chrysene-2,9-diamine
CID 170410338
1-N,5-N-bis(6-bromonaphthalen-2-yl)-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 59575239
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine (CID 154593035) is 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine is Brc1ccc(N(c2ccc3c(c2)C2CCC3CC2)c2ccc3c(ccc4cc(N(c5ccc(Br)cc5)c5ccc6c(c5)C5CCC6CC5)ccc43)c2)cc1.
What is the InChIKey of 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine?
The InChIKey is WKDVYLSBKMSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42Br2N2/c51-37-11-15-39(16-12-37)53(43-21-23-45-31-1-5-33(6-2-31)49(45)29-43)41-19-25-47-35(27-41)9-10-36-28-42(20-26-48(36)47)54(40-17-13-38(52)14-18-40)44-22-24-46-32-3-7-34(8-4-32)50(46)30-44/h9-34H,1-8H2.
What are the key properties of 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine?
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine has a molecular weight of 830.71 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 154593035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).