N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine

C51H37NO — CID 170139322

IUPACN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine
SMILESCC1(C)C2=C(C=CCC2)c2c(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)oc3ccccc34)cccc21
InChIInChI=1S/C51H37NO/c1-51(2)45-18-9-7-17-42(45)50-46(51)19-11-20-47(50)52(35-27-29-41-40-16-8-10-21-48(40)53-49(41)30-35)34-25-22-33(23-26-34)43-31-44-36-13-4-3-12-32(36)24-28-39(44)37-14-5-6-15-38(37)43/h3-8,10-17,19-31H,9,18H2,1-2H3
InChIKeyLICKHGCXWQEYJM-UHFFFAOYSA-N
MW679.86 g/mol
LogP14.58
Rot. Bonds4

About N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine

N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine (PubChem CID 170139322) has the molecular formula C51H37NO and a molecular weight of 679.86 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine
PubChem CID170139322
Molecular FormulaC51H37NO
Molecular Weight679.86 g/mol
Exact Mass679.29
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine
SMILESCC1(C)C2=C(C=CCC2)c2c(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)oc3ccccc34)cccc21
InChIInChI=1S/C51H37NO/c1-51(2)45-18-9-7-17-42(45)50-46(51)19-11-20-47(50)52(35-27-29-41-40-16-8-10-21-48(40)53-49(41)30-35)34-25-22-33(23-26-34)43-31-44-36-13-4-3-12-32(36)24-28-39(44)37-14-5-6-15-38(37)43/h3-8,10-17,19-31H,9,18H2,1-2H3
InChIKeyLICKHGCXWQEYJM-UHFFFAOYSA-N
XLogP14.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 514.58
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-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
CID 170139265
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170139291
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 170139279
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121517
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170535038
N-[4-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 71126681
N-(4-dibenzofuran-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 177121792
N-(3-dibenzofuran-2-yl-2-phenanthren-9-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 177274937
N-(2-dibenzofuran-2-yl-3-phenanthren-9-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 177274472
N-(4-chrysen-6-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 170136843
N-(9,9-dimethyl-5-phenylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 169039560

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine (CID 170139322) is N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine is CC1(C)C2=C(C=CCC2)c2c(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)oc3ccccc34)cccc21.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine?
The InChIKey is LICKHGCXWQEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NO/c1-51(2)45-18-9-7-17-42(45)50-46(51)19-11-20-47(50)52(35-27-29-41-40-16-8-10-21-48(40)53-49(41)30-35)34-25-22-33(23-26-34)43-31-44-36-13-4-3-12-32(36)24-28-39(44)37-14-5-6-15-38(37)43/h3-8,10-17,19-31H,9,18H2,1-2H3.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine?
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine has a molecular weight of 679.86 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine is sourced from PubChem (CID 170139322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).