9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine

C58H40N2O — CID 176631437

IUPAC9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4c4c3ccc3ccc5nc(-c6ccccc6)oc5c34)ccc2-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C58H40N2O/c1-58(2)51-35-42(50-34-41-19-12-13-24-46(41)55-49(50)30-25-38-27-32-53-56(54(38)55)61-57(59-53)39-17-8-4-9-18-39)26-29-47(51)48-31-28-45(36-52(48)58)60(43-21-10-5-11-22-43)44-23-14-20-40(33-44)37-15-6-3-7-16-37/h3-36H,1-2H3
InChIKeyUCJZEABSAHPFIK-UHFFFAOYSA-N
MW780.97 g/mol
LogP16.06
Rot. Bonds6

About 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine

9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine (PubChem CID 176631437) has the molecular formula C58H40N2O and a molecular weight of 780.97 g/mol. Its IUPAC name is 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine
PubChem CID176631437
Molecular FormulaC58H40N2O
Molecular Weight780.97 g/mol
Exact Mass780.31
IUPAC Name9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4c4c3ccc3ccc5nc(-c6ccccc6)oc5c34)ccc2-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C58H40N2O/c1-58(2)51-35-42(50-34-41-19-12-13-24-46(41)55-49(50)30-25-38-27-32-53-56(54(38)55)61-57(59-53)39-17-8-4-9-18-39)26-29-47(51)48-31-28-45(36-52(48)58)60(43-21-10-5-11-22-43)44-23-14-20-40(33-44)37-15-6-3-7-16-37/h3-36H,1-2H3
InChIKeyUCJZEABSAHPFIK-UHFFFAOYSA-N
XLogP16.06
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743046
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-(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
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
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),5,8,11,14,16,18,20-decaen-14-yl)phenyl]naphthalen-1-amine
CID 176631327
N,9-diphenyl-N-[3-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 176631204
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,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
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
7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-naphthalen-1-ylphenyl)anilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-2-amine
CID 155473489
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
9,9-dimethyl-7-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 58050458

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine (CID 176631437) is 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine is CC1(C)c2cc(-c3cc4ccccc4c4c3ccc3ccc5nc(-c6ccccc6)oc5c34)ccc2-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc21.
What is the InChIKey of 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine?
The InChIKey is UCJZEABSAHPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O/c1-58(2)51-35-42(50-34-41-19-12-13-24-46(41)55-49(50)30-25-38-27-32-53-56(54(38)55)61-57(59-53)39-17-8-4-9-18-39)26-29-47(51)48-31-28-45(36-52(48)58)60(43-21-10-5-11-22-43)44-23-14-20-40(33-44)37-15-6-3-7-16-37/h3-36H,1-2H3.
What are the key properties of 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine?
9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine has a molecular weight of 780.97 g/mol, XLogP of 16.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-phenyl-7-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaen-14-yl)-N-(3-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 176631437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).