N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

C59H39NOS — CID 171433298

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4oc5c6ccccc6c6ccccc6c5c4cc3-c3ccccc3)cc21
InChIInChI=1S/C59H39NOS/c1-59(2)51-25-12-10-19-43(51)44-32-31-39(33-52(44)59)60(38-29-27-37(28-30-38)40-23-14-24-48-45-20-11-13-26-55(45)62-58(40)48)53-35-54-50(34-49(53)36-15-4-3-5-16-36)56-46-21-8-6-17-41(46)42-18-7-9-22-47(42)57(56)61-54/h3-35H,1-2H3
InChIKeyPZQSLTDXTRSDIF-UHFFFAOYSA-N
MW810.03 g/mol
LogP17.37
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (PubChem CID 171433298) has the molecular formula C59H39NOS and a molecular weight of 810.03 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
PubChem CID171433298
Molecular FormulaC59H39NOS
Molecular Weight810.03 g/mol
Exact Mass809.28
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4oc5c6ccccc6c6ccccc6c5c4cc3-c3ccccc3)cc21
InChIInChI=1S/C59H39NOS/c1-59(2)51-25-12-10-19-43(51)44-32-31-39(33-52(44)59)60(38-29-27-37(28-30-38)40-23-14-24-48-45-20-11-13-26-55(45)62-58(40)48)53-35-54-50(34-49(53)36-15-4-3-5-16-36)56-46-21-8-6-17-41(46)42-18-7-9-22-47(42)57(56)61-54/h3-35H,1-2H3
InChIKeyPZQSLTDXTRSDIF-UHFFFAOYSA-N
XLogP17.37
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.03
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-19-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433326
5-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 167143424
9,9-dimethyl-N-[4-(17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-yl)naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-2-amine
CID 171433236
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-amine
CID 170675331
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 138519580
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-phenyldibenzofuran-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160559778
9,9-dimethyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132696
N-[4-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146647899
N,N-bis(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-6,7-diphenylfluoren-2-amine
CID 70808691

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine (CID 171433298) is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4oc5c6ccccc6c6ccccc6c5c4cc3-c3ccccc3)cc21.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
The InChIKey is PZQSLTDXTRSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39NOS/c1-59(2)51-25-12-10-19-43(51)44-32-31-39(33-52(44)59)60(38-29-27-37(28-30-38)40-23-14-24-48-45-20-11-13-26-55(45)62-58(40)48)53-35-54-50(34-49(53)36-15-4-3-5-16-36)56-46-21-8-6-17-41(46)42-18-7-9-22-47(42)57(56)61-54/h3-35H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine has a molecular weight of 810.03 g/mol, XLogP of 17.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine is sourced from PubChem (CID 171433298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).