N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine

C51H33NS — CID 162770192

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4sc5ccc6ccc7cccc8c7c6c5c4c4c-8cccc34)cc21
InChIInChI=1S/C51H33NS/c1-51(2)41-17-7-6-13-36(41)37-26-25-35(28-42(37)51)52(34-23-20-31(21-24-34)30-10-4-3-5-11-30)43-29-45-50-48-39(15-9-16-40(43)48)38-14-8-12-32-18-19-33-22-27-44(53-45)49(50)47(33)46(32)38/h3-29H,1-2H3
InChIKeyPPDBSHRVWZBQJJ-UHFFFAOYSA-N
MW691.90 g/mol
LogP14.94
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine (PubChem CID 162770192) has the molecular formula C51H33NS and a molecular weight of 691.90 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine
PubChem CID162770192
Molecular FormulaC51H33NS
Molecular Weight691.90 g/mol
Exact Mass691.23
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4sc5ccc6ccc7cccc8c7c6c5c4c4c-8cccc34)cc21
InChIInChI=1S/C51H33NS/c1-51(2)41-17-7-6-13-36(41)37-26-25-35(28-42(37)51)52(34-23-20-31(21-24-34)30-10-4-3-5-11-30)43-29-45-50-48-39(15-9-16-40(43)48)38-14-8-12-32-18-19-33-22-27-44(53-45)49(50)47(33)46(32)38/h3-29H,1-2H3
InChIKeyPPDBSHRVWZBQJJ-UHFFFAOYSA-N
XLogP14.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine with MolForge

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Related Compounds

9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807300
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N-(9,9-dimethylfluoren-2-yl)-1-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177280656
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156522863
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-11,11-dimethylbenzo[a]fluoren-6-amine
CID 164929149
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine (CID 162770192) is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4sc5ccc6ccc7cccc8c7c6c5c4c4c-8cccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine?
The InChIKey is PPDBSHRVWZBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NS/c1-51(2)41-17-7-6-13-36(41)37-26-25-35(28-42(37)51)52(34-23-20-31(21-24-34)30-10-4-3-5-11-30)43-29-45-50-48-39(15-9-16-40(43)48)38-14-8-12-32-18-19-33-22-27-44(53-45)49(50)47(33)46(32)38/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine has a molecular weight of 691.90 g/mol, XLogP of 14.94, 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-2-yl)-N-(4-phenylphenyl)-15-thiaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaen-18-amine is sourced from PubChem (CID 162770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).