9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine

C65H47N3S — CID 171417071

IUPAC9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7sc8ccccc8c7cc65)c4)c3)cc21
InChIInChI=1S/C65H47N3S/c1-65(2)59-32-17-15-31-56(59)64-60(65)41-53(42-61(64)68(48-24-11-5-12-25-48)49-26-13-6-14-27-49)67(47-22-9-4-10-23-47)51-29-19-28-50(40-51)66(46-20-7-3-8-21-46)52-36-37-54-44(38-52)34-35-45-39-63-58(43-57(45)54)55-30-16-18-33-62(55)69-63/h3-43H,1-2H3
InChIKeyYIPLKVAEEPIQQB-UHFFFAOYSA-N
MW902.18 g/mol
LogP19.08
Rot. Bonds9

About 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine

9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine (PubChem CID 171417071) has the molecular formula C65H47N3S and a molecular weight of 902.18 g/mol. Its IUPAC name is 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine.

Molecular Properties

Compound Name9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine
PubChem CID171417071
Molecular FormulaC65H47N3S
Molecular Weight902.18 g/mol
Exact Mass901.35
IUPAC Name9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7sc8ccccc8c7cc65)c4)c3)cc21
InChIInChI=1S/C65H47N3S/c1-65(2)59-32-17-15-31-56(59)64-60(65)41-53(42-61(64)68(48-24-11-5-12-25-48)49-26-13-6-14-27-49)67(47-22-9-4-10-23-47)51-29-19-28-50(40-51)66(46-20-7-3-8-21-46)52-36-37-54-44(38-52)34-35-45-39-63-58(43-57(45)54)55-30-16-18-33-62(55)69-63/h3-43H,1-2H3
InChIKeyYIPLKVAEEPIQQB-UHFFFAOYSA-N
XLogP19.08
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.18
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine with MolForge

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Related Compounds

N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-6-amine
CID 163449904
N,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
CID 171416944
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170140279
N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100291
N-(9,9-dimethylfluoren-2-yl)-10,10,11,11-tetramethyl-N-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaen-7-amine;N-phenyl-N-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)dibenzothiophen-2-amine;N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzothiophen-2-amine
CID 163907133
N-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-2-yl]-N-phenyldibenzothiophen-2-amine
CID 170412884
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine?
The IUPAC name of 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine (CID 171417071) is 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine.
What is the SMILES notation for 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine?
The canonical SMILES for 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine is CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7sc8ccccc8c7cc65)c4)c3)cc21.
What is the InChIKey of 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine?
The InChIKey is YIPLKVAEEPIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N3S/c1-65(2)59-32-17-15-31-56(59)64-60(65)41-53(42-61(64)68(48-24-11-5-12-25-48)49-26-13-6-14-27-49)67(47-22-9-4-10-23-47)51-29-19-28-50(40-51)66(46-20-7-3-8-21-46)52-36-37-54-44(38-52)34-35-45-39-63-58(43-57(45)54)55-30-16-18-33-62(55)69-63/h3-43H,1-2H3.
What are the key properties of 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine?
9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine has a molecular weight of 902.18 g/mol, XLogP of 19.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-N,4-N,4-N-triphenyl-2-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)anilino]phenyl]fluorene-2,4-diamine is sourced from PubChem (CID 171417071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).