N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine

C42H25NO2 — CID 163615135

IUPACN-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5ccc6oc7ccccc7c6c5c43)c2)c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NO2/c1-2-9-29(10-3-1)43(34-13-8-16-37-41(34)32-11-4-6-14-35(32)44-37)30-22-23-31-28(25-30)20-19-26-17-18-27-21-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)45-38/h1-25H
InChIKeyHJIAUMSHXGERKK-UHFFFAOYSA-N
MW575.67 g/mol
LogP12.41
Rot. Bonds3

About N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine

N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine (PubChem CID 163615135) has the molecular formula C42H25NO2 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine.

Molecular Properties

Compound NameN-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine
PubChem CID163615135
Molecular FormulaC42H25NO2
Molecular Weight575.67 g/mol
Exact Mass575.19
IUPAC NameN-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5ccc6oc7ccccc7c6c5c43)c2)c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NO2/c1-2-9-29(10-3-1)43(34-13-8-16-37-41(34)32-11-4-6-14-35(32)44-37)30-22-23-31-28(25-30)20-19-26-17-18-27-21-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)45-38/h1-25H
InChIKeyHJIAUMSHXGERKK-UHFFFAOYSA-N
XLogP12.41
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-dibenzofuran-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N-dibenzothiophen-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N,N-diphenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164975456
N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine
CID 164721505
1-N-dibenzofuran-3-yl-1-N,7-N,7-N-triphenyldibenzofuran-1,7-diamine
CID 146573998
N-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032080
9-N,23-N-di(dibenzofuran-1-yl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361145
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 174321862
N-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069406
8-N,22-N-di(dibenzofuran-1-yl)-8-N,22-N-diphenyl-11,15,19-trioxaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235172
3-N-dibenzofuran-2-yl-1-N-dibenzofuran-3-yl-3-N-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)-1-N-phenylbenzene-1,3-diamine
CID 170410406
N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine
CID 164721623
N-dibenzofuran-1-yl-N-(4-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-18-amine
CID 170778911
N-dibenzofuran-1-yl-N-naphtho[2,1-b][1]benzofuran-3-yl-9-phenylcarbazol-2-amine
CID 170033851

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine?
The IUPAC name of N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine (CID 163615135) is N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine.
What is the SMILES notation for N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine?
The canonical SMILES for N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine is c1ccc(N(c2ccc3c(ccc4ccc5ccc6oc7ccccc7c6c5c43)c2)c2cccc3oc4ccccc4c23)cc1.
What is the InChIKey of N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine?
The InChIKey is HJIAUMSHXGERKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NO2/c1-2-9-29(10-3-1)43(34-13-8-16-37-41(34)32-11-4-6-14-35(32)44-37)30-22-23-31-28(25-30)20-19-26-17-18-27-21-24-38-42(40(27)39(26)31)33-12-5-7-15-36(33)45-38/h1-25H.
What are the key properties of N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine?
N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine has a molecular weight of 575.67 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine is sourced from PubChem (CID 163615135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).