N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine

C56H41NS — CID 171433322

IUPACN,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(-c4ccccc4)c4sc5c6ccccc6c6ccccc6c5c4c3)cc21
InChIInChI=1S/C56H41NS/c1-55(2)48-24-14-12-20-40(48)42-28-26-35(32-50(42)55)57(36-27-29-43-41-21-13-15-25-49(41)56(3,4)51(43)33-36)37-30-46(34-16-6-5-7-17-34)53-47(31-37)52-44-22-10-8-18-38(44)39-19-9-11-23-45(39)54(52)58-53/h5-33H,1-4H3
InChIKeyFDGYBVBJCXMWJI-UHFFFAOYSA-N
MW760.02 g/mol
LogP16.11
Rot. Bonds4

About N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine

N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine (PubChem CID 171433322) has the molecular formula C56H41NS and a molecular weight of 760.02 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
PubChem CID171433322
Molecular FormulaC56H41NS
Molecular Weight760.02 g/mol
Exact Mass759.30
IUPAC NameN,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(-c4ccccc4)c4sc5c6ccccc6c6ccccc6c5c4c3)cc21
InChIInChI=1S/C56H41NS/c1-55(2)48-24-14-12-20-40(48)42-28-26-35(32-50(42)55)57(36-27-29-43-41-21-13-15-25-49(41)56(3,4)51(43)33-36)37-30-46(34-16-6-5-7-17-34)53-47(31-37)52-44-22-10-8-18-38(44)39-19-9-11-23-45(39)54(52)58-53/h5-33H,1-4H3
InChIKeyFDGYBVBJCXMWJI-UHFFFAOYSA-N
XLogP16.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.02
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine with MolForge

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Related Compounds

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CID 140919448
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CID 130465215
5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260081
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(4-phenylnaphthalen-2-yl)fluoren-2-amine
CID 138623042
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)dibenzothiophen-2-amine
CID 140919142
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-(9,9-dimethylfluoren-2-yl)-N,19-bis(4-phenylphenyl)-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-17-amine
CID 171433144
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154960895
N,N-bis(9,9-dimethylfluoren-2-yl)-5,6,8-triphenyltriphenylen-2-amine
CID 59308231
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 154961628
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-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine (CID 171433322) is N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cc(-c4ccccc4)c4sc5c6ccccc6c6ccccc6c5c4c3)cc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?
The InChIKey is FDGYBVBJCXMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41NS/c1-55(2)48-24-14-12-20-40(48)42-28-26-35(32-50(42)55)57(36-27-29-43-41-21-13-15-25-49(41)56(3,4)51(43)33-36)37-30-46(34-16-6-5-7-17-34)53-47(31-37)52-44-22-10-8-18-38(44)39-19-9-11-23-45(39)54(52)58-53/h5-33H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?
N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine has a molecular weight of 760.02 g/mol, XLogP of 16.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9-dimethylfluoren-2-yl)-19-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine is sourced from PubChem (CID 171433322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).