N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

C42H27NO — CID 171433507

IUPACN-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4ccccc34)cc3oc4c5ccccc5c5ccccc5c4c23)cc1
InChIInChI=1S/C42H27NO/c1-3-14-29(15-4-1)37-26-31(43(30-18-5-2-6-19-30)38-25-13-17-28-16-7-8-20-32(28)38)27-39-40(37)41-35-23-11-9-21-33(35)34-22-10-12-24-36(34)42(41)44-39/h1-27H
InChIKeyXMEQTTGAPVRDAC-UHFFFAOYSA-N
MW561.68 g/mol
LogP12.18
Rot. Bonds4

About N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (PubChem CID 171433507) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
PubChem CID171433507
Molecular FormulaC42H27NO
Molecular Weight561.68 g/mol
Exact Mass561.21
IUPAC NameN-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4ccccc34)cc3oc4c5ccccc5c5ccccc5c4c23)cc1
InChIInChI=1S/C42H27NO/c1-3-14-29(15-4-1)37-26-31(43(30-18-5-2-6-19-30)38-25-13-17-28-16-7-8-20-32(28)38)27-39-40(37)41-35-23-11-9-21-33(35)34-22-10-12-24-36(34)42(41)44-39/h1-27H
InChIKeyXMEQTTGAPVRDAC-UHFFFAOYSA-N
XLogP12.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine with MolForge

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Related Compounds

5-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-dinaphthalen-1-yl-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604838
4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 171433357
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 165031097
1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenyl-5-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-5-N-(4-phenylphenyl)benzene-1,3,5-triamine
CID 139393653
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260370
N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
CID 171433087
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157079303
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59136875
N,5-diphenyl-N-triphenylen-2-ylnaphtho[2,1-b][1]benzofuran-8-amine
CID 176808221
4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157429192
4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]-N,N-diphenylaniline;N-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 162213494
N-(9,9-dimethylfluoren-2-yl)-16-naphthalen-1-yl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433107

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The IUPAC name of N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (CID 171433507) is N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.
What is the SMILES notation for N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The canonical SMILES for N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is c1ccc(-c2cc(N(c3ccccc3)c3cccc4ccccc34)cc3oc4c5ccccc5c5ccccc5c4c23)cc1.
What is the InChIKey of N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The InChIKey is XMEQTTGAPVRDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-3-14-29(15-4-1)37-26-31(43(30-18-5-2-6-19-30)38-25-13-17-28-16-7-8-20-32(28)38)27-39-40(37)41-35-23-11-9-21-33(35)34-22-10-12-24-36(34)42(41)44-39/h1-27H.
What are the key properties of N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine has a molecular weight of 561.68 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is sourced from PubChem (CID 171433507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).