N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine

C45H31NO — CID 170140218

IUPACN-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4oc5ccccc5c4c3)c3cccc4ccc5c6ccccc6ccc5c34)cccc21
InChIInChI=1S/C45H31NO/c1-45(2)37-16-7-5-15-35(37)44-38(45)17-10-19-40(44)46(30-23-26-42-36(27-30)33-14-6-8-20-41(33)47-42)39-18-9-12-29-22-24-32-31-13-4-3-11-28(31)21-25-34(32)43(29)39/h3-27H,1-2H3
InChIKeyCBKHUPAGNDUAKT-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine

N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine (PubChem CID 170140218) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
PubChem CID170140218
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4oc5ccccc5c4c3)c3cccc4ccc5c6ccccc6ccc5c34)cccc21
InChIInChI=1S/C45H31NO/c1-45(2)37-16-7-5-15-35(37)44-38(45)17-10-19-40(44)46(30-23-26-42-36(27-30)33-14-6-8-20-41(33)47-42)39-18-9-12-29-22-24-32-31-13-4-3-11-28(31)21-25-34(32)43(29)39/h3-27H,1-2H3
InChIKeyCBKHUPAGNDUAKT-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-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
CID 170139265
N-(9,9-dimethylfluoren-4-yl)-N-phenyldibenzofuran-2-amine
CID 164829370
N-(9,9-dimethylfluoren-4-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 170119768
[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol
CID 170236511
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170535038
N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 170140187
N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
CID 170140041
3-N-dibenzofuran-1-yl-1-N-dibenzofuran-2-yl-1-N-(9,9-dimethylfluoren-4-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
CID 147414987
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(3-phenylphenyl)fluoren-4-amine
CID 170035242
N-(2-dibenzofuran-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-2-amine
CID 170139193
N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-amine
CID 139568183

Frequently Asked Questions

What is the IUPAC name of N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine?
The IUPAC name of N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine (CID 170140218) is N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine.
What is the SMILES notation for N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine?
The canonical SMILES for N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4oc5ccccc5c4c3)c3cccc4ccc5c6ccccc6ccc5c34)cccc21.
What is the InChIKey of N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine?
The InChIKey is CBKHUPAGNDUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)37-16-7-5-15-35(37)44-38(45)17-10-19-40(44)46(30-23-26-42-36(27-30)33-14-6-8-20-41(33)47-42)39-18-9-12-29-22-24-32-31-13-4-3-11-28(31)21-25-34(32)43(29)39/h3-27H,1-2H3.
What are the key properties of N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine?
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-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-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine is sourced from PubChem (CID 170140218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).