N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine

C42H36N2O2 — CID 172991442

IUPACN,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine
SMILESc1ccc(C2(NCCCCNC3(c4ccccc4)c4ccccc4Oc4ccccc43)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C42H36N2O2/c1-3-17-31(18-4-1)41(33-21-7-11-25-37(33)45-38-26-12-8-22-34(38)41)43-29-15-16-30-44-42(32-19-5-2-6-20-32)35-23-9-13-27-39(35)46-40-28-14-10-24-36(40)42/h1-14,17-28,43-44H,15-16,29-30H2
InChIKeyXNRIBQARUWGCOD-UHFFFAOYSA-N
MW600.76 g/mol
LogP9.14
Rot. Bonds9

About N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine

N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine (PubChem CID 172991442) has the molecular formula C42H36N2O2 and a molecular weight of 600.76 g/mol. Its IUPAC name is N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine
PubChem CID172991442
Molecular FormulaC42H36N2O2
Molecular Weight600.76 g/mol
Exact Mass600.28
IUPAC NameN,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine
SMILESc1ccc(C2(NCCCCNC3(c4ccccc4)c4ccccc4Oc4ccccc43)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C42H36N2O2/c1-3-17-31(18-4-1)41(33-21-7-11-25-37(33)45-38-26-12-8-22-34(38)41)43-29-15-16-30-44-42(32-19-5-2-6-20-32)35-23-9-13-27-39(35)46-40-28-14-10-24-36(40)42/h1-14,17-28,43-44H,15-16,29-30H2
InChIKeyXNRIBQARUWGCOD-UHFFFAOYSA-N
XLogP9.14
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,9,9-triphenylxanthen-2-amine
CID 169292905
9-phenyl-9-tetraphenylen-2-ylxanthene
CID 134164717
(9-methylxanthen-9-yl)methanol
CID 57435258
9-(2-bromoethoxy)-9-phenylxanthene
CID 10407454
5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]
CID 12872914
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
9,9-diethylxanthene
CID 22447430
9,9-diphenyl-3-[4-(10-phenylphenanthren-9-yl)phenyl]xanthene
CID 177298590
4-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9-phenylxanthen-9-yl)phenyl]phenyl]aniline
CID 90154272
3-phenanthren-2-yl-9,9-diphenylxanthene
CID 177299046
N,N,9-trimethylxanthen-9-amine
CID 68833214
3-(2-phenanthren-1-ylphenyl)-9,9-diphenylxanthene
CID 177298046

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine (CID 172991442) is N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine is c1ccc(C2(NCCCCNC3(c4ccccc4)c4ccccc4Oc4ccccc43)c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine?
The InChIKey is XNRIBQARUWGCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O2/c1-3-17-31(18-4-1)41(33-21-7-11-25-37(33)45-38-26-12-8-22-34(38)41)43-29-15-16-30-44-42(32-19-5-2-6-20-32)35-23-9-13-27-39(35)46-40-28-14-10-24-36(40)42/h1-14,17-28,43-44H,15-16,29-30H2.
What are the key properties of N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine?
N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine has a molecular weight of 600.76 g/mol, XLogP of 9.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(9-phenylxanthen-9-yl)butane-1,4-diamine is sourced from PubChem (CID 172991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).