N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine

C46H27N3OS — CID 146494521

IUPACN-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
SMILESc1ccc2c(c1)oc1cc3c4ccc(N(c5ccc(-c6cncnc6)cc5)c5cccc6c5sc5ccccc56)cc4c4ccccc4c3cc12
InChIInChI=1S/C46H27N3OS/c1-2-9-33-32(8-1)38-22-31(20-21-34(38)40-24-44-41(23-39(33)40)35-10-3-5-14-43(35)50-44)49(30-18-16-28(17-19-30)29-25-47-27-48-26-29)42-13-7-12-37-36-11-4-6-15-45(36)51-46(37)42/h1-27H
InChIKeyWEIXLIQOYOAGDP-UHFFFAOYSA-N
MW669.81 g/mol
LogP13.34
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine

N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine (PubChem CID 146494521) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
PubChem CID146494521
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC NameN-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
SMILESc1ccc2c(c1)oc1cc3c4ccc(N(c5ccc(-c6cncnc6)cc5)c5cccc6c5sc5ccccc56)cc4c4ccccc4c3cc12
InChIInChI=1S/C46H27N3OS/c1-2-9-33-32(8-1)38-22-31(20-21-34(38)40-24-44-41(23-39(33)40)35-10-3-5-14-43(35)50-44)49(30-18-16-28(17-19-30)29-25-47-27-48-26-29)42-13-7-12-37-36-11-4-6-15-45(36)51-46(37)42/h1-27H
InChIKeyWEIXLIQOYOAGDP-UHFFFAOYSA-N
XLogP13.34
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine with MolForge

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Related Compounds

N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
CID 146494552
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494387
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
5-N,21-N-bis(4-tert-butyl-2-pyridinyl)-5-N,21-N-di(dibenzofuran-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine;N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine;5-N,21-N-di(dibenzofuran-2-yl)-5-N,21-N-di(dibenzothiophen-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine;5-N,21-N-di(dibenzothiophen-4-yl)-5-N,21-N-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine;5-N,21-N-di(dibenzothiophen-4-yl)-5-N,21-N-bis(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,21-diamine
CID 160648573
5-N-dibenzothiophen-2-yl-19-N-dibenzothiophen-4-yl-5-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494364
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
N,N-bis(4-naphthalen-1-ylphenyl)-8-phenylphenanthren-1-amine;N-(4-naphthalen-1-ylphenyl)-N-(8-phenylphenanthren-1-yl)dibenzofuran-3-amine;N-(4-naphthalen-1-ylphenyl)-N-(8-phenylphenanthren-1-yl)dibenzothiophen-4-amine;N-(4-naphthalen-1-ylphenyl)-8-phenyl-N-(4-phenylphenyl)phenanthren-1-amine
CID 157163450
N-(4-dibenzothiophen-3-ylphenyl)-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-2-amine
CID 167396642
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 174322209

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine (CID 146494521) is N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine is c1ccc2c(c1)oc1cc3c4ccc(N(c5ccc(-c6cncnc6)cc5)c5cccc6c5sc5ccccc56)cc4c4ccccc4c3cc12.
What is the InChIKey of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine?
The InChIKey is WEIXLIQOYOAGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-9-33-32(8-1)38-22-31(20-21-34(38)40-24-44-41(23-39(33)40)35-10-3-5-14-43(35)50-44)49(30-18-16-28(17-19-30)29-25-47-27-48-26-29)42-13-7-12-37-36-11-4-6-15-45(36)51-46(37)42/h1-27H.
What are the key properties of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine?
N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine has a molecular weight of 669.81 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine is sourced from PubChem (CID 146494521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).