N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine

C41H26N2O — CID 167171622

IUPACN-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccc6c7cnccc7oc6c54)c3)c2)cc1
InChIInChI=1S/C41H26N2O/c1-2-7-27(8-3-1)31-11-6-12-33(23-31)43(34-17-15-28-9-4-5-10-30(28)24-34)35-18-20-36-32(25-35)14-13-29-16-19-37-38-26-42-22-21-39(38)44-41(37)40(29)36/h1-26H
InChIKeyWACICUDZFXPTNL-UHFFFAOYSA-N
MW562.67 g/mol
LogP11.58
Rot. Bonds4

About N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine

N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine (PubChem CID 167171622) has the molecular formula C41H26N2O and a molecular weight of 562.67 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
PubChem CID167171622
Molecular FormulaC41H26N2O
Molecular Weight562.67 g/mol
Exact Mass562.20
IUPAC NameN-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccc6c7cnccc7oc6c54)c3)c2)cc1
InChIInChI=1S/C41H26N2O/c1-2-7-27(8-3-1)31-11-6-12-33(23-31)43(34-17-15-28-9-4-5-10-30(28)24-34)35-18-20-36-32(25-35)14-13-29-16-19-37-38-26-42-22-21-39(38)44-41(37)40(29)36/h1-26H
InChIKeyWACICUDZFXPTNL-UHFFFAOYSA-N
XLogP11.58
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 511.58
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-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 159701047
N-(3,5-diphenylphenyl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenyl-N-[4-(3-phenylphenyl)phenyl]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 162215489
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-[1]benzofuro[3,2-c]pyridin-8-amine
CID 168737780
N-phenanthren-9-yl-N-(3-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 161154090
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzofuro[3,2-c]pyridin-9-amine
CID 166861708
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-[1]benzofuro[2,3-c]pyridin-8-amine
CID 166861010
N-naphthalen-2-yl-N-[3-[8-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]naphthalen-2-amine
CID 130208137
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167181833
3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline;N-[3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 158904441
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170030567
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-6-ylphenyl)-3-phenylaniline
CID 170030961

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The IUPAC name of N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine (CID 167171622) is N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine is c1ccc(-c2cccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccc6c7cnccc7oc6c54)c3)c2)cc1.
What is the InChIKey of N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
The InChIKey is WACICUDZFXPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2O/c1-2-7-27(8-3-1)31-11-6-12-33(23-31)43(34-17-15-28-9-4-5-10-30(28)24-34)35-18-20-36-32(25-35)14-13-29-16-19-37-38-26-42-22-21-39(38)44-41(37)40(29)36/h1-26H.
What are the key properties of N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine?
N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine has a molecular weight of 562.67 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-(3-phenylphenyl)-3-oxa-7-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 167171622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).