N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine

C45H31NO — CID 170140041

IUPACN-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3cc4ccccc4c4ccc5ccccc5c34)ccc21
InChIInChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)37-26-30(20-23-40(37)45)46(31-21-24-43-38(27-31)35-16-8-10-18-42(35)47-43)41-25-29-12-4-5-13-32(29)36-22-19-28-11-3-6-14-33(28)44(36)41/h3-27H,1-2H3
InChIKeyJMDFINWNHCAJIT-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine

N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine (PubChem CID 170140041) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
PubChem CID170140041
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3cc4ccccc4c4ccc5ccccc5c34)ccc21
InChIInChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)37-26-30(20-23-40(37)45)46(31-21-24-43-38(27-31)35-16-8-10-18-42(35)47-43)41-25-29-12-4-5-13-32(29)36-22-19-28-11-3-6-14-33(28)44(36)41/h3-27H,1-2H3
InChIKeyJMDFINWNHCAJIT-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
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-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 170140140
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 161070443
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 167182629
N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 170140187
N-chrysen-5-yl-N-phenyl-9,9'-spirobi[fluorene]-3-amine
CID 164747986
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
N-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-N-(1-dibenzofuran-2-ylnaphthalen-2-yl)-9,9-dimethylfluoren-3-amine
CID 168802375
N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)dibenzofuran-2-amine
CID 170044045
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779052
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170035375
5-N-dibenzofuran-3-yl-16-N-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633503

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine?
The IUPAC name of N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine (CID 170140041) is N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine.
What is the SMILES notation for N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine?
The canonical SMILES for N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3cc4ccccc4c4ccc5ccccc5c34)ccc21.
What is the InChIKey of N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine?
The InChIKey is JMDFINWNHCAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)37-26-30(20-23-40(37)45)46(31-21-24-43-38(27-31)35-16-8-10-18-42(35)47-43)41-25-29-12-4-5-13-32(29)36-22-19-28-11-3-6-14-33(28)44(36)41/h3-27H,1-2H3.
What are the key properties of N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine?
N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine is sourced from PubChem (CID 170140041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).