N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine

C46H32N2O — CID 170122300

IUPACN-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)cc21
InChIInChI=1S/C46H32N2O/c1-46(2)40-20-12-11-18-35(40)36-26-24-33(28-41(36)46)48(31-15-7-4-8-16-31)32-23-21-29-22-25-37-34-17-9-10-19-38(34)44-43(42(37)39(29)27-32)47-45(49-44)30-13-5-3-6-14-30/h3-28H,1-2H3
InChIKeyVNFVMJPOZOLNTN-UHFFFAOYSA-N
MW628.78 g/mol
LogP12.73
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine

N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine (PubChem CID 170122300) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
PubChem CID170122300
Molecular FormulaC46H32N2O
Molecular Weight628.78 g/mol
Exact Mass628.25
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)cc21
InChIInChI=1S/C46H32N2O/c1-46(2)40-20-12-11-18-35(40)36-26-24-33(28-41(36)46)48(31-15-7-4-8-16-31)32-23-21-29-22-25-37-34-17-9-10-19-38(34)44-43(42(37)39(29)27-32)47-45(49-44)30-13-5-3-6-14-30/h3-28H,1-2H3
InChIKeyVNFVMJPOZOLNTN-UHFFFAOYSA-N
XLogP12.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 512.73
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-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122337
9,9-dimethyl-N-[4-(2-phenylphenanthro[10,9-d][1,3]oxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 166889242
N-(9,9-dimethylfluoren-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 153156571
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-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[2-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-yl]phenyl]fluoren-2-amine;N-naphthalen-2-yl-2-phenyl-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 165067412
N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
CID 170122266
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-(11,11-dimethylbenzo[b]fluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168743074
9,9-dimethyl-N-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-9-yl)phenyl]fluoren-2-amine;N,4-diphenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-8-yl)phenyl]aniline;N,4-diphenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-9-yl)phenyl]aniline
CID 159228976
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 170028240
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)chrysen-2-amine
CID 170139798
N,2-diphenyl-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 158673888

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine (CID 170122300) is N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The InChIKey is VNFVMJPOZOLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O/c1-46(2)40-20-12-11-18-35(40)36-26-24-33(28-41(36)46)48(31-15-7-4-8-16-31)32-23-21-29-22-25-37-34-17-9-10-19-38(34)44-43(42(37)39(29)27-32)47-45(49-44)30-13-5-3-6-14-30/h3-28H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine has a molecular weight of 628.78 g/mol, XLogP of 12.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine is sourced from PubChem (CID 170122300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).