berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine

C46H29BkN4S2- — CID 161122529

IUPACberkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine
SMILESC[CH-]N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ncccc45)ccc4ccc1c2c43)c1cccc2c1sc1ncccc12.[Bk]
InChIInChI=1S/C46H29N4S2.Bk/c1-2-49(39-16-6-12-31-33-14-8-26-47-45(33)51-43(31)39)37-24-20-28-19-23-36-38(25-21-29-18-22-35(37)41(28)42(29)36)50(30-10-4-3-5-11-30)40-17-7-13-32-34-15-9-27-48-46(34)52-44(32)40;/h2-27H,1H3;/q-1;
InChIKeyNHULMMGRQSNFRN-UHFFFAOYSA-N
MW948.90 g/mol
LogP13.90
Rot. Bonds6

About berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine

berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine (PubChem CID 161122529) has the molecular formula C46H29BkN4S2- and a molecular weight of 948.90 g/mol. Its IUPAC name is berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine.

Molecular Properties

Compound Nameberkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine
PubChem CID161122529
Molecular FormulaC46H29BkN4S2-
Molecular Weight948.90 g/mol
Exact Mass948.25
IUPAC Nameberkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine
SMILESC[CH-]N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ncccc45)ccc4ccc1c2c43)c1cccc2c1sc1ncccc12.[Bk]
InChIInChI=1S/C46H29N4S2.Bk/c1-2-49(39-16-6-12-31-33-14-8-26-47-45(33)51-43(31)39)37-24-20-28-19-23-36-38(25-21-29-18-22-35(37)41(28)42(29)36)50(30-10-4-3-5-11-30)40-17-7-13-32-34-15-9-27-48-46(34)52-44(32)40;/h2-27H,1H3;/q-1;
InChIKeyNHULMMGRQSNFRN-UHFFFAOYSA-N
XLogP13.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.90
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 166860713
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168737988
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
1-N,6-N-diphenyl-6-N-(6-phenyldibenzofuran-4-yl)-1-N-(6-phenyldibenzothiophen-4-yl)pyrene-1,6-diamine
CID 159972143
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601
N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 121295292
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(3-methylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(4-phenylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-phenyl-N-pyren-1-yldibenzothiophen-4-amine
CID 165091303

Frequently Asked Questions

What is the IUPAC name of berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine?
The IUPAC name of berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine (CID 161122529) is berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine.
What is the SMILES notation for berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine?
The canonical SMILES for berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine is C[CH-]N(c1ccc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ncccc45)ccc4ccc1c2c43)c1cccc2c1sc1ncccc12.[Bk].
What is the InChIKey of berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine?
The InChIKey is NHULMMGRQSNFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N4S2.Bk/c1-2-49(39-16-6-12-31-33-14-8-26-47-45(33)51-43(31)39)37-24-20-28-19-23-36-38(25-21-29-18-22-35(37)41(28)42(29)36)50(30-10-4-3-5-11-30)40-17-7-13-32-34-15-9-27-48-46(34)52-44(32)40;/h2-27H,1H3;/q-1;.
What are the key properties of berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine?
berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine has a molecular weight of 948.90 g/mol, XLogP of 13.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 161122529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).