3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine

C50H32N2OS — CID 159064686

IUPAC3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C50H32N2OS/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-16-11-17-38(30-37)52(40-25-27-44-43-19-8-10-21-49(43)54-50(44)31-40)39-24-26-41-33(28-39)22-23-34-29-46-42-18-7-9-20-47(42)53-48(46)32-45(34)41/h1-32H
InChIKeySBJLVUCFQPGVDG-UHFFFAOYSA-N
MW708.89 g/mol
LogP15.20
Rot. Bonds6

About 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 159064686) has the molecular formula C50H32N2OS and a molecular weight of 708.89 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID159064686
Molecular FormulaC50H32N2OS
Molecular Weight708.89 g/mol
Exact Mass708.22
IUPAC Name3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C50H32N2OS/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-16-11-17-38(30-37)52(40-25-27-44-43-19-8-10-21-49(43)54-50(44)31-40)39-24-26-41-33(28-39)22-23-34-29-46-42-18-7-9-20-47(42)53-48(46)32-45(34)41/h1-32H
InChIKeySBJLVUCFQPGVDG-UHFFFAOYSA-N
XLogP15.20
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

N-dibenzothiophen-3-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779092
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
CID 170779146
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
N-dibenzothiophen-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032222
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine (CID 159064686) is 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(ccc5cc6c(cc54)oc4ccccc46)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is SBJLVUCFQPGVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2OS/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-16-11-17-38(30-37)52(40-25-27-44-43-19-8-10-21-49(43)54-50(44)31-40)39-24-26-41-33(28-39)22-23-34-29-46-42-18-7-9-20-47(42)53-48(46)32-45(34)41/h1-32H.
What are the key properties of 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 708.89 g/mol, XLogP of 15.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 159064686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).