N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine

C48H29N3S — CID 153286374

IUPACN-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6c7ccccc7n7c8ccccc8n(c45)c67)cc3)cccc2c1
InChIInChI=1S/C48H29N3S/c1-2-13-34-30(11-1)12-9-16-35(34)31-23-25-32(26-24-31)49(33-27-28-45-39(29-33)36-14-4-8-22-44(36)52-45)43-21-10-17-38-46-37-15-3-5-18-40(37)50-41-19-6-7-20-42(41)51(47(38)43)48(46)50/h1-29H
InChIKeyOWZNZIBISRFXFV-UHFFFAOYSA-N
MW679.85 g/mol
LogP13.75
Rot. Bonds4

About N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine

N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine (PubChem CID 153286374) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine
PubChem CID153286374
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC NameN-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6c7ccccc7n7c8ccccc8n(c45)c67)cc3)cccc2c1
InChIInChI=1S/C48H29N3S/c1-2-13-34-30(11-1)12-9-16-35(34)31-23-25-32(26-24-31)49(33-27-28-45-39(29-33)36-14-4-8-22-44(36)52-45)43-21-10-17-38-46-37-15-3-5-18-40(37)50-41-19-6-7-20-42(41)51(47(38)43)48(46)50/h1-29H
InChIKeyOWZNZIBISRFXFV-UHFFFAOYSA-N
XLogP13.75
TPSA12.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(9-methylcarbazol-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-amine
CID 145354821
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine;N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine;N-(2-phenylphenyl)-N-(4-phenylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine
CID 162191743
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326130
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396719
N,N-diphenyl-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine
CID 153286367
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
2-dibenzothiophen-2-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167324684
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280684
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 168767052
N-dibenzothiophen-2-yl-N,5,6-triphenylindolo[2,3-b]indol-2-amine;N-[4-(5,6-diphenylindolo[2,3-b]indol-4-yl)phenyl]-N,4-diphenylaniline;N-[4-(5,6-diphenylindolo[2,3-b]indol-2-yl)phenyl]-N-phenyldibenzothiophen-2-amine;N,5,6-triphenyl-N-(4-phenylphenyl)indolo[2,3-b]indol-4-amine
CID 161297522
3-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767039

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine (CID 153286374) is N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine is c1ccc2c(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4cccc5c6c7ccccc7n7c8ccccc8n(c45)c67)cc3)cccc2c1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine?
The InChIKey is OWZNZIBISRFXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-2-13-34-30(11-1)12-9-16-35(34)31-23-25-32(26-24-31)49(33-27-28-45-39(29-33)36-14-4-8-22-44(36)52-45)43-21-10-17-38-46-37-15-3-5-18-40(37)50-41-19-6-7-20-42(41)51(47(38)43)48(46)50/h1-29H.
What are the key properties of N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine?
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine has a molecular weight of 679.85 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9(14),10,12,15(22),16,18,20-decaen-10-amine is sourced from PubChem (CID 153286374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).