N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine

C52H36N2O — CID 176631495

IUPACN-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)cccc21
InChIInChI=1S/C52H36N2O/c1-52(2)43-17-10-9-16-42(43)49-44(52)18-11-19-46(49)54(39-27-24-34(25-28-39)33-12-5-3-6-13-33)40-29-30-41-38(32-40)23-22-35-20-21-36-26-31-45-50(48(36)47(35)41)55-51(53-45)37-14-7-4-8-15-37/h3-32H,1-2H3
InChIKeyHNCXFNDKODGVQK-UHFFFAOYSA-N
MW704.87 g/mol
LogP14.40
Rot. Bonds5

About N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine

N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine (PubChem CID 176631495) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
PubChem CID176631495
Molecular FormulaC52H36N2O
Molecular Weight704.87 g/mol
Exact Mass704.28
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)cccc21
InChIInChI=1S/C52H36N2O/c1-52(2)43-17-10-9-16-42(43)49-44(52)18-11-19-46(49)54(39-27-24-34(25-28-39)33-12-5-3-6-13-33)40-29-30-41-38(32-40)23-22-35-20-21-36-26-31-45-50(48(36)47(35)41)55-51(53-45)37-14-7-4-8-15-37/h3-32H,1-2H3
InChIKeyHNCXFNDKODGVQK-UHFFFAOYSA-N
XLogP14.40
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-5-phenyl-N-(6-phenylnaphthalen-2-yl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631711
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743046
9,9-dimethyl-N-phenyl-N-[4-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-yl)naphthalen-2-yl]fluoren-2-amine
CID 176631389
N-(9,9-dimethylfluoren-4-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-4-amine
CID 167129069
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
N-[4-([1]benzofuro[3,2-e][1,3]benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 170263011
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]fluoren-3-amine
CID 167129878
18-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631370
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631678
N-(4-benzo[g]phenanthren-3-ylphenyl)-9,9-dimethyl-N-phenylfluoren-4-amine
CID 167184501
5-phenyl-N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631654
5-phenyl-N-(4-phenylnaphthalen-1-yl)-N-(2-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631562

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine (CID 176631495) is N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The InChIKey is HNCXFNDKODGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-52(2)43-17-10-9-16-42(43)49-44(52)18-11-19-46(49)54(39-27-24-34(25-28-39)33-12-5-3-6-13-33)40-29-30-41-38(32-40)23-22-35-20-21-36-26-31-45-50(48(36)47(35)41)55-51(53-45)37-14-7-4-8-15-37/h3-32H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine has a molecular weight of 704.87 g/mol, XLogP of 14.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 176631495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).