N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine

C48H33NO — CID 170227731

IUPACN-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine
SMILESC1=CCC2C(=C1)Oc1cccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3cc4ccccc4c4c3ccc3ccccc34)c12
InChIInChI=1S/C48H33NO/c1-3-14-32(15-4-1)37-29-27-36(31-42(37)33-16-5-2-6-17-33)49(43-23-13-25-46-48(43)41-22-11-12-24-45(41)50-46)44-30-35-19-8-10-21-39(35)47-38-20-9-7-18-34(38)26-28-40(44)47/h1-21,23-31,41H,22H2
InChIKeyWSTTZWAOHMWSKV-UHFFFAOYSA-N
MW639.80 g/mol
LogP13.27
Rot. Bonds5

About N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine

N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine (PubChem CID 170227731) has the molecular formula C48H33NO and a molecular weight of 639.80 g/mol. Its IUPAC name is N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine
PubChem CID170227731
Molecular FormulaC48H33NO
Molecular Weight639.80 g/mol
Exact Mass639.26
IUPAC NameN-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine
SMILESC1=CCC2C(=C1)Oc1cccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3cc4ccccc4c4c3ccc3ccccc34)c12
InChIInChI=1S/C48H33NO/c1-3-14-32(15-4-1)37-29-27-36(31-42(37)33-16-5-2-6-17-33)49(43-23-13-25-46-48(43)41-22-11-12-24-45(41)50-46)44-30-35-19-8-10-21-39(35)47-38-20-9-7-18-34(38)26-28-40(44)47/h1-21,23-31,41H,22H2
InChIKeyWSTTZWAOHMWSKV-UHFFFAOYSA-N
XLogP13.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 513.27
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

2-(1,11b-dihydronaphtho[3,2-b][1]benzofuran-11-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 174270374
N-naphthalen-2-yl-N-phenanthren-9-yl-9,9a-dihydrodibenzofuran-4-amine
CID 138488764
N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 170227433
N-benzo[c]phenanthren-5-yl-N-(9,9-dimethylfluoren-3-yl)-9,9a-dihydrodibenzofuran-3-amine
CID 170228260
N-chrysen-1-yl-N-(3,4-diphenylphenyl)dibenzofuran-2-amine
CID 170138112
N-(3,4-diphenylphenyl)-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821447
3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359841
N-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-7-amine
CID 169007480
N-(3,4-diphenylphenyl)-N-(3-naphthalen-2-yl-4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 170054534
N-chrysen-2-yl-N-(3-phenylphenyl)-10,10a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
CID 170140357
4-[4-[4-[6-[4-(4-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)-3-phenylphenyl]anilino)phenyl]naphthalen-1-yl]phenyl]phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 146496903
N-(2-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenyl-N-(4-phenylphenyl)aniline
CID 170136482

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine?
The IUPAC name of N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine (CID 170227731) is N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine.
What is the SMILES notation for N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine?
The canonical SMILES for N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine is C1=CCC2C(=C1)Oc1cccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3cc4ccccc4c4c3ccc3ccccc34)c12.
What is the InChIKey of N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine?
The InChIKey is WSTTZWAOHMWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NO/c1-3-14-32(15-4-1)37-29-27-36(31-42(37)33-16-5-2-6-17-33)49(43-23-13-25-46-48(43)41-22-11-12-24-45(41)50-46)44-30-35-19-8-10-21-39(35)47-38-20-9-7-18-34(38)26-28-40(44)47/h1-21,23-31,41H,22H2.
What are the key properties of N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine?
N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine has a molecular weight of 639.80 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[c]phenanthren-6-yl-N-(3,4-diphenylphenyl)-9,9a-dihydrodibenzofuran-1-amine is sourced from PubChem (CID 170227731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).