N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine

C60H44N2OS — CID 121260145

IUPACN-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine
SMILESCc1c(C)c(N(c2ccccc2)c2ccccc2)c(C)c(C)c1-c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21
InChIInChI=1S/C60H44N2OS/c1-37-39(3)58(62(43-21-10-6-11-22-43)44-23-12-7-13-24-44)40(4)38(2)56(37)41-31-33-50-52(35-41)46-25-14-15-27-48(46)57-51-34-32-45(36-55(51)64-60(50)57)61(42-19-8-5-9-20-42)53-29-18-28-49-47-26-16-17-30-54(47)63-59(49)53/h5-36H,1-4H3
InChIKeyTZZOOGZLVGFARN-UHFFFAOYSA-N
MW841.09 g/mol
LogP18.10
Rot. Bonds7

About N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine

N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine (PubChem CID 121260145) has the molecular formula C60H44N2OS and a molecular weight of 841.09 g/mol. Its IUPAC name is N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine.

Molecular Properties

Compound NameN-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine
PubChem CID121260145
Molecular FormulaC60H44N2OS
Molecular Weight841.09 g/mol
Exact Mass840.32
IUPAC NameN-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine
SMILESCc1c(C)c(N(c2ccccc2)c2ccccc2)c(C)c(C)c1-c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21
InChIInChI=1S/C60H44N2OS/c1-37-39(3)58(62(43-21-10-6-11-22-43)44-23-12-7-13-24-44)40(4)38(2)56(37)41-31-33-50-52(35-41)46-25-14-15-27-48(46)57-51-34-32-45(36-55(51)64-60(50)57)61(42-19-8-5-9-20-42)53-29-18-28-49-47-26-16-17-30-54(47)63-59(49)53/h5-36H,1-4H3
InChIKeyTZZOOGZLVGFARN-UHFFFAOYSA-N
XLogP18.10
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.09
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine with MolForge

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Related Compounds

N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-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-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 122677258
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-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;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(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;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-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 158660183
18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-12-methyl-18-N-phenyl-5-N-(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 121260178
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
CID 163831644
N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine
CID 154600198
N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-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-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine
CID 165057038
N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
N-phenyl-N-[4-[6-phenyl-9-(4-triphenylen-2-ylphenyl)carbazol-3-yl]phenyl]dibenzofuran-4-amine
CID 89492134
N-[20,20-dimethyl-4-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-20-silahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N-phenyldibenzofuran-4-amine
CID 140756963
5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-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 121260048

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine?
The IUPAC name of N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine (CID 121260145) is N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine.
What is the SMILES notation for N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine?
The canonical SMILES for N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine is Cc1c(C)c(N(c2ccccc2)c2ccccc2)c(C)c(C)c1-c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21.
What is the InChIKey of N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine?
The InChIKey is TZZOOGZLVGFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2OS/c1-37-39(3)58(62(43-21-10-6-11-22-43)44-23-12-7-13-24-44)40(4)38(2)56(37)41-31-33-50-52(35-41)46-25-14-15-27-48(46)57-51-34-32-45(36-55(51)64-60(50)57)61(42-19-8-5-9-20-42)53-29-18-28-49-47-26-16-17-30-54(47)63-59(49)53/h5-36H,1-4H3.
What are the key properties of N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine?
N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine has a molecular weight of 841.09 g/mol, XLogP of 18.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-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-decaen-18-yl]dibenzofuran-4-amine is sourced from PubChem (CID 121260145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).