N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine

C47H33NO — CID 170779052

IUPACN-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)ccc21
InChIInChI=1S/C47H33NO/c1-47(2)43-17-8-6-15-37(43)41-28-36(23-24-44(41)47)48(34-14-10-13-32(25-34)30-11-4-3-5-12-30)35-22-21-31-19-20-33-26-46-42(29-40(33)39(31)27-35)38-16-7-9-18-45(38)49-46/h3-29H,1-2H3
InChIKeyLHNTYRCKUGRIAZ-UHFFFAOYSA-N
MW627.79 g/mol
LogP13.34
Rot. Bonds4

About N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine

N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine (PubChem CID 170779052) has the molecular formula C47H33NO and a molecular weight of 627.79 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
PubChem CID170779052
Molecular FormulaC47H33NO
Molecular Weight627.79 g/mol
Exact Mass627.26
IUPAC NameN-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)ccc21
InChIInChI=1S/C47H33NO/c1-47(2)43-17-8-6-15-37(43)41-28-36(23-24-44(41)47)48(34-14-10-13-32(25-34)30-11-4-3-5-12-30)35-22-21-31-19-20-33-26-46-42(29-40(33)39(31)27-35)38-16-7-9-18-45(38)49-46/h3-29H,1-2H3
InChIKeyLHNTYRCKUGRIAZ-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170035375
N-(4-dibenzofuran-3-ylphenyl)-3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 168839418
5-bromo-1-N-dibenzofuran-2-yl-3-N-(9,9-dimethylfluoren-3-yl)-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 122552103
N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 67964223
N-(9,9-diphenylfluoren-3-yl)-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779664
N-dibenzofuran-2-yl-N-(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-amine;N-dibenzofuran-3-yl-N-(3-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-amine
CID 158236327
5-N-dibenzofuran-3-yl-16-N-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633503
N-(4-dibenzofuran-2-ylphenyl)-4-(9,9-dimethylfluoren-3-yl)-N-phenylaniline;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-2-amine
CID 161220626
N-(6-phenylnaphthalen-2-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779368
N-phenyl-N-[3-(2-phenylphenyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170779110
N-phenyl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171607647
N-(3-dibenzofuran-1-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168840030

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine (CID 170779052) is N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine is CC1(C)c2ccccc2-c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)ccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
The InChIKey is LHNTYRCKUGRIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NO/c1-47(2)43-17-8-6-15-37(43)41-28-36(23-24-44(41)47)48(34-14-10-13-32(25-34)30-11-4-3-5-12-30)35-22-21-31-19-20-33-26-46-42(29-40(33)39(31)27-35)38-16-7-9-18-45(38)49-46/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine?
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine has a molecular weight of 627.79 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine is sourced from PubChem (CID 170779052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).